DFT Functionals¶
All Available¶
Name |
Description |
GGA? |
Meta? |
X_LRC? |
X_Hybrid? |
C_LRC? |
C_Hybrid? |
C_SCS? SS/OS |
Dispersion? |
Dispersion Description |
|---|---|---|---|---|---|---|---|---|---|---|
B1LYP |
B1LYP Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
— |
— |
B1LYP-D3BJ2B |
B1LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
B1LYP-D3BJATM |
B1LYP-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
B1LYP-D3ZERO2B |
B1LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
B1LYP-D3ZEROATM |
B1LYP-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
B1PW91 |
B1PW91 Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
— |
— |
B1WC |
B1WC Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.160000 |
— |
— |
— |
— |
— |
B2GPPLYP |
B2GPPLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.650000 |
— |
0.360000 |
— |
— |
— |
B2GPPLYP-D3BJ2B |
B2GPPLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.650000 |
— |
0.360000 |
— |
Y |
|
B2GPPLYP-D3BJATM |
B2GPPLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.650000 |
— |
0.360000 |
— |
Y |
|
B2GPPLYP-D3ZERO2B |
B2GPPLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.650000 |
— |
0.360000 |
— |
Y |
|
B2GPPLYP-D3ZEROATM |
B2GPPLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.650000 |
— |
0.360000 |
— |
Y |
|
B2GPPLYP-NL |
B2GPPLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.650000 |
— |
0.360000 |
— |
— |
— |
B2PLYP |
B2PLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.530000 |
— |
0.270000 |
— |
— |
— |
B2PLYP-D3BJ2B |
B2PLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.530000 |
— |
0.270000 |
— |
Y |
|
B2PLYP-D3BJATM |
B2PLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.530000 |
— |
0.270000 |
— |
Y |
|
B2PLYP-D3MBJ2B |
B2PLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.530000 |
— |
0.270000 |
— |
Y |
|
B2PLYP-D3MBJATM |
B2PLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.530000 |
— |
0.270000 |
— |
Y |
|
B2PLYP-D3MZERO2B |
B2PLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.530000 |
— |
0.270000 |
— |
Y |
|
B2PLYP-D3MZEROATM |
B2PLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.530000 |
— |
0.270000 |
— |
Y |
|
B2PLYP-D3ZERO2B |
B2PLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.530000 |
— |
0.270000 |
— |
Y |
|
B2PLYP-D3ZEROATM |
B2PLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.530000 |
— |
0.270000 |
— |
Y |
|
B2PLYP-NL |
B2PLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.530000 |
— |
0.270000 |
— |
— |
— |
B3LYP |
B3LYP Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
— |
— |
B3LYP-D3BJ2B |
B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B3LYP-D3BJATM |
B3LYP-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B3LYP-D3MBJ2B |
B3LYP-d3mbj2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B3LYP-D3MBJATM |
B3LYP-d3mbjatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B3LYP-D3MZERO2B |
B3LYP-d3mzero2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B3LYP-D3MZEROATM |
B3LYP-d3mzeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B3LYP-D3OPATM |
B3LYP-d3opatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B3LYP-D3ZERO2B |
B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B3LYP-D3ZEROATM |
B3LYP-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B3LYP-NL |
B3LYP-nl Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
— |
— |
B3LYP5 |
B3LYP5 Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
— |
— |
B3LYPS |
B3LYPs Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.150000 |
— |
— |
— |
— |
— |
B3P86 |
B3P86 Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
— |
— |
B3P86-D3BJ2B |
B3P86-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B3P86-D3BJATM |
B3P86-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B3P86-D3ZERO2B |
B3P86-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B3P86-D3ZEROATM |
B3P86-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B3PW91 |
B3PW91 Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
— |
— |
B3PW91-D3BJ2B |
B3PW91-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B3PW91-D3BJATM |
B3PW91-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B3PW91-D3ZERO2B |
B3PW91-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B3PW91-D3ZEROATM |
B3PW91-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B3PW91-NL |
B3PW91-nl Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
— |
— |
B5050LYP |
B5050LYP Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.500000 |
— |
— |
— |
— |
— |
B86B95 |
B86B95 Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
— |
— |
B86BPBE |
B86BPBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
B88B95 |
B88B95 Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
— |
— |
B88B95-D3BJ2B |
B88B95-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
Y |
|
B88B95-D3BJATM |
B88B95-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
Y |
|
B88B95-D3ZERO2B |
B88B95-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
Y |
|
B88B95-D3ZEROATM |
B88B95-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
Y |
|
B97-0 |
B97-0 Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.194300 |
— |
— |
— |
— |
— |
B97-1 |
B97-1 Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.210000 |
— |
— |
— |
— |
— |
B97-1-D3BJ2B |
B97-1-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.210000 |
— |
— |
— |
Y |
|
B97-1-D3BJATM |
B97-1-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.210000 |
— |
— |
— |
Y |
|
B97-1-D3ZERO2B |
B97-1-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.210000 |
— |
— |
— |
Y |
|
B97-1-D3ZEROATM |
B97-1-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.210000 |
— |
— |
— |
Y |
|
B97-1P |
B97-1p Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.150000 |
— |
— |
— |
— |
— |
B97-2 |
B97-2 Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.210000 |
— |
— |
— |
— |
— |
B97-2-D3BJ2B |
B97-2-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.210000 |
— |
— |
— |
Y |
|
B97-2-D3BJATM |
B97-2-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.210000 |
— |
— |
— |
Y |
|
B97-2-D3ZERO2B |
B97-2-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.210000 |
— |
— |
— |
Y |
|
B97-2-D3ZEROATM |
B97-2-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.210000 |
— |
— |
— |
Y |
|
B97-3 |
B97-3 Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.269288 |
— |
— |
— |
— |
— |
B97-D |
B97-D GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
B97-D3BJ |
B97-D3BJ GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
B97-D3MBJ |
B97-D3MBJ GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
B97-GGA1 |
B97-GGA1 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
B97-K |
B97-K Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.420000 |
— |
— |
— |
— |
— |
B97M-D3BJ |
B97M-V with D3(BJ) instead of VV10 dispersion |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
B97M-V |
B97M-V GGA Exchange-Correlation Functional |
Y |
Y |
— |
— |
— |
— |
— |
— |
— |
BB1K |
BB1K Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.420000 |
— |
— |
— |
— |
— |
BHANDH |
BHandH Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.500000 |
— |
— |
— |
— |
— |
BHANDHLYP |
BHandHLYP Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.500000 |
— |
— |
— |
— |
— |
BLYP |
BLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
BLYP-D3BJ2B |
BLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BLYP-D3BJATM |
BLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BLYP-D3MBJ2B |
BLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BLYP-D3MBJATM |
BLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BLYP-D3MZERO2B |
BLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BLYP-D3MZEROATM |
BLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BLYP-D3OPATM |
BLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BLYP-D3ZERO2B |
BLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BLYP-D3ZEROATM |
BLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BLYP-NL |
BLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
BMK |
BMK Hybrid Meta-GGA XC Functional for kinetics |
Y |
Y |
— |
0.420000 |
— |
— |
— |
— |
— |
BMK-D3BJ2B |
BMK Hybrid Meta-GGA XC Functional for kinetics |
Y |
Y |
— |
0.420000 |
— |
— |
— |
Y |
|
BMK-D3BJATM |
BMK Hybrid Meta-GGA XC Functional for kinetics |
Y |
Y |
— |
0.420000 |
— |
— |
— |
Y |
|
BMK-D3ZERO2B |
BMK Hybrid Meta-GGA XC Functional for kinetics |
Y |
Y |
— |
0.420000 |
— |
— |
— |
Y |
|
BMK-D3ZEROATM |
BMK Hybrid Meta-GGA XC Functional for kinetics |
Y |
Y |
— |
0.420000 |
— |
— |
— |
Y |
|
BOP |
BOP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
BOP-D3BJ2B |
BOP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BOP-D3BJATM |
BOP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BOP-D3ZERO2B |
BOP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BOP-D3ZEROATM |
BOP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BP86 |
BP86 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
BP86-D3BJ2B |
BP86 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BP86-D3BJATM |
BP86 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BP86-D3MBJ2B |
BP86 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BP86-D3MBJATM |
BP86 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BP86-D3MZERO2B |
BP86 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BP86-D3MZEROATM |
BP86 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BP86-D3ZERO2B |
BP86 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BP86-D3ZEROATM |
BP86 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BP86-NL |
BP86 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
BP86-VWN |
BP86 GGA XC Functional based on VWN5 corr. & more accurate ftilde value |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
CAM-B3LYP |
CAM-B3LYP Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.330000 |
0.190000 |
— |
— |
— |
— |
— |
CAM-B3LYP-D3BJ2B |
CAM-B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.330000 |
0.190000 |
— |
— |
— |
Y |
|
CAM-B3LYP-D3BJATM |
CAM-B3LYP-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.330000 |
0.190000 |
— |
— |
— |
Y |
|
CAM-B3LYP-D3ZERO2B |
CAM-B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.330000 |
0.190000 |
— |
— |
— |
Y |
|
CAM-B3LYP-D3ZEROATM |
CAM-B3LYP-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.330000 |
0.190000 |
— |
— |
— |
Y |
|
CAM-LDA0 |
CAM-LDA0 Exchange-Correlation Functional |
— |
— |
0.333333 |
0.250000 |
— |
— |
— |
— |
— |
CAP0 |
CAP0 Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
— |
— |
CORE-DSD-BLYP |
DSD-BLYP SCS Double Hybrid XC Functional (full-core param.) |
Y |
— |
— |
0.690000 |
— |
1.000000 |
0.370000 / 0.460000 |
Y |
|
CORE-DSD-BLYP-D3BJ2B |
DSD-BLYP SCS Double Hybrid XC Functional (full-core param.) |
Y |
— |
— |
0.690000 |
— |
1.000000 |
0.370000 / 0.460000 |
Y |
|
CORE-DSD-BLYP-D3BJATM |
DSD-BLYP SCS Double Hybrid XC Functional (full-core param.) |
Y |
— |
— |
0.690000 |
— |
1.000000 |
0.370000 / 0.460000 |
Y |
|
DLDF |
Dispersionless Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.614413 |
— |
— |
— |
— |
— |
DLDF+D09 |
Dispersionless Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.614413 |
— |
— |
— |
— |
— |
DLDF+D10 |
Dispersionless Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.614413 |
— |
— |
— |
— |
— |
DSD-BLYP |
DSD-BLYP SCS Double Hybrid XC Functional (not dispersion corrected) |
Y |
— |
— |
0.750000 |
— |
1.000000 |
0.600000 / 0.460000 |
— |
— |
DSD-BLYP-D3BJ |
DSD-BLYP-D3BJ Dispersion-corrected SCS Double Hybrid XC Functional |
Y |
— |
— |
0.710000 |
— |
1.000000 |
0.400000 / 0.470000 |
Y |
|
DSD-BLYP-D3BJ2B |
DSD-BLYP SCS Double Hybrid XC Functional (not dispersion corrected) |
Y |
— |
— |
0.750000 |
— |
1.000000 |
0.600000 / 0.460000 |
Y |
|
DSD-BLYP-D3BJATM |
DSD-BLYP SCS Double Hybrid XC Functional (not dispersion corrected) |
Y |
— |
— |
0.750000 |
— |
1.000000 |
0.600000 / 0.460000 |
Y |
|
DSD-BLYP-D3ZERO2B |
DSD-BLYP SCS Double Hybrid XC Functional (not dispersion corrected) |
Y |
— |
— |
0.750000 |
— |
1.000000 |
0.600000 / 0.460000 |
Y |
|
DSD-BLYP-D3ZEROATM |
DSD-BLYP SCS Double Hybrid XC Functional (not dispersion corrected) |
Y |
— |
— |
0.750000 |
— |
1.000000 |
0.600000 / 0.460000 |
Y |
|
DSD-BLYP-NL |
DSD-BLYP-NL (D3BJ,FC parameters) VV10 SCS Double Hybrid XC Functional |
Y |
— |
— |
0.710000 |
— |
1.000000 |
0.400000 / 0.470000 |
— |
— |
DSD-PBEB95 |
DSD-PBEB95 SCS Double Hybrid Meta-GGA XC Functional (not dispersion corrected) |
Y |
Y |
— |
0.690000 |
— |
1.000000 |
0.220000 / 0.480000 |
— |
— |
DSD-PBEB95-D3BJ |
DSD-PBEB95-D3BJ Dispersion-corrected SCS Double Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.660000 |
— |
1.000000 |
0.090000 / 0.460000 |
Y |
|
DSD-PBEB95-NL |
DSD-PBEB95-NL (D3BJ parameters) VV10 SCS Double Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.660000 |
— |
1.000000 |
0.090000 / 0.460000 |
— |
— |
DSD-PBEP86 |
DSD-PBEP86 SCS Double Hybrid XC Functional (not dispersion corrected) |
Y |
— |
— |
0.720000 |
— |
1.000000 |
0.360000 / 0.510000 |
— |
— |
DSD-PBEP86-D3BJ |
DSD-PBEP86-D3BJ Dispersion-corrected SCS Double Hybrid XC Functional |
Y |
— |
— |
0.690000 |
— |
1.000000 |
0.220000 / 0.520000 |
Y |
|
DSD-PBEP86-NL |
DSD-PBEP86-NL (D3BJ parameters) VV10 SCS Double Hybrid XC Functional |
Y |
— |
— |
0.690000 |
— |
1.000000 |
0.220000 / 0.520000 |
— |
— |
DSD-PBEPBE |
DSD-PBEPBE SCS Double Hybrid XC Functional (not dispersion corrected) |
Y |
— |
— |
0.720000 |
— |
1.000000 |
0.310000 / 0.540000 |
— |
— |
DSD-PBEPBE-D3BJ |
DSD-PBEPBE-D3BJ Dispersion-corrected SCS Double Hybrid XC Functional |
Y |
— |
— |
0.680000 |
— |
1.000000 |
0.130000 / 0.550000 |
Y |
|
DSD-PBEPBE-NL |
DSD-PBEPBE-NL (D3BJ parameters) VV10 SCS Double Hybrid XC Functional |
Y |
— |
— |
0.680000 |
— |
1.000000 |
0.130000 / 0.550000 |
— |
— |
EDF1 |
EDF1 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
EDF2 |
EDF2 Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.169500 |
— |
— |
— |
— |
— |
FT97 |
FT97 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
GAM |
GAM GGA Minessota Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
HCTH120 |
HCTH120 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
HCTH120-D3BJ2B |
HCTH120-d3bj2b GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
HCTH120-D3BJATM |
HCTH120-d3bjatm GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
HCTH120-D3ZERO2B |
HCTH120-d3zero2b GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
HCTH120-D3ZEROATM |
HCTH120-d3zeroatm GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
HCTH147 |
HCTH147 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
HCTH407 |
HCTH407 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
HCTH407-D3BJ2B |
HCTH407-d3bj2b GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
HCTH407-D3BJATM |
HCTH407-d3bjatm GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
HCTH407-D3ZERO2B |
HCTH407-d3zero2b GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
HCTH407-D3ZEROATM |
HCTH407-d3zeroatm GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
HCTH407P |
HCTH407P GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
HCTH93 |
HCTH93 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
HCTHP14 |
HCTHP14 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
HCTHP76 |
HCTHP76 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
HF |
Hartree–Fock theory |
— |
— |
— |
1.000000 |
— |
— |
— |
— |
— |
HF+D |
— |
— |
— |
1.000000 |
— |
— |
— |
— |
— |
|
HF-D3BJ2B |
Hartree–Fock theory |
— |
— |
— |
1.000000 |
— |
— |
— |
Y |
|
HF-D3BJATM |
Hartree–Fock theory |
— |
— |
— |
1.000000 |
— |
— |
— |
Y |
|
HF-D3MBJ2B |
Hartree–Fock theory |
— |
— |
— |
1.000000 |
— |
— |
— |
Y |
|
HF-D3MBJATM |
Hartree–Fock theory |
— |
— |
— |
1.000000 |
— |
— |
— |
Y |
|
HF-D3MZERO2B |
Hartree–Fock theory |
— |
— |
— |
1.000000 |
— |
— |
— |
Y |
|
HF-D3MZEROATM |
Hartree–Fock theory |
— |
— |
— |
1.000000 |
— |
— |
— |
Y |
|
HF-D3ZERO2B |
Hartree–Fock theory |
— |
— |
— |
1.000000 |
— |
— |
— |
Y |
|
HF-D3ZEROATM |
Hartree–Fock theory |
— |
— |
— |
1.000000 |
— |
— |
— |
Y |
|
HF-NL |
Hartree–Fock theory |
Y |
— |
— |
1.000000 |
— |
— |
— |
— |
— |
HF3C |
Hartree Fock based 3C composite method with minimal basis set, gCP and D3(BJ) |
— |
— |
— |
1.000000 |
— |
— |
— |
— |
— |
HJS-B88 |
HJS-B88 Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.110000 |
0.250000 |
— |
— |
— |
— |
— |
HJS-B97X |
HJS-B97X Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.110000 |
0.250000 |
— |
— |
— |
— |
— |
HJS-PBE |
HJS-PBE Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.110000 |
0.250000 |
— |
— |
— |
— |
— |
HJS-PBE-SOL |
HJS-PBE-SOL Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.110000 |
0.250000 |
— |
— |
— |
— |
— |
HPBEINT |
HPBEINT Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.166667 |
— |
— |
— |
— |
— |
HSE03 |
HSE03 Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.106066 |
0.250000 |
— |
— |
— |
— |
— |
HSE03-D3BJ2B |
HSE03-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.106066 |
0.250000 |
— |
— |
— |
Y |
|
HSE03-D3BJATM |
HSE03-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.106066 |
0.250000 |
— |
— |
— |
Y |
|
HSE03-D3ZERO2B |
HSE03-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.106066 |
0.250000 |
— |
— |
— |
Y |
|
HSE03-D3ZEROATM |
HSE03-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.106066 |
0.250000 |
— |
— |
— |
Y |
|
HSE06 |
HSE06 Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.110000 |
0.250000 |
— |
— |
— |
— |
— |
HSE06-D3BJ2B |
HSE06-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
HSE06-D3BJATM |
HSE06-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
HSE06-D3ZERO2B |
HSE06-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
HSE06-D3ZEROATM |
HSE06-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
KMLYP |
KMLYP Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.557000 |
— |
— |
— |
— |
— |
KSDT |
KSDT Exchange-Correlation Functional |
— |
— |
— |
— |
— |
— |
— |
— |
— |
KT2 |
KT2 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
LC-BOP |
LC-BOP GGA Exchange-Correlation Functional |
Y |
— |
0.470000 |
— |
— |
— |
— |
— |
— |
LC-VV10 |
LC-VV10 GGA Exchange-Correlation Functional |
Y |
— |
0.450000 |
— |
— |
— |
— |
— |
— |
LDA0 |
LDA0 Exchange-Correlation Functional |
— |
— |
— |
0.250000 |
— |
— |
— |
— |
— |
LRC-WPBE |
LRC-WPBE GGA Exchange-Correlation Functional |
Y |
— |
0.300000 |
— |
— |
— |
— |
— |
— |
LRC-WPBEH |
LRC-wPBEh Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.200000 |
0.200000 |
— |
— |
— |
— |
— |
M05 |
M05 Meta-GGA XC Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
— |
— |
M05-2X |
Heavily Parameterized Hybrid M05-2X Meta-GGA XC Functional |
Y |
Y |
— |
0.560000 |
— |
— |
— |
— |
— |
M05-2X-D3ZERO2B |
Heavily Parameterized Hybrid M05-2X Meta-GGA XC Functional |
Y |
Y |
— |
0.560000 |
— |
— |
— |
Y |
|
M05-2X-D3ZEROATM |
Heavily Parameterized Hybrid M05-2X Meta-GGA XC Functional |
Y |
Y |
— |
0.560000 |
— |
— |
— |
Y |
|
M05-D3ZERO2B |
M05 Meta-GGA XC Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
Y |
|
M05-D3ZEROATM |
M05 Meta-GGA XC Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
Y |
|
M06 |
M06 Meta-GGA XC Functional |
Y |
Y |
— |
0.270000 |
— |
— |
— |
— |
— |
M06-2X |
Hybrid M06-2X Meta-GGA XC Functional |
Y |
Y |
— |
0.540000 |
— |
— |
— |
— |
— |
M06-2X-D3ZERO2B |
Hybrid M06-2X Meta-GGA XC Functional |
Y |
Y |
— |
0.540000 |
— |
— |
— |
Y |
|
M06-2X-D3ZEROATM |
Hybrid M06-2X Meta-GGA XC Functional |
Y |
Y |
— |
0.540000 |
— |
— |
— |
Y |
|
M06-D3ZERO2B |
M06 Meta-GGA XC Functional |
Y |
Y |
— |
0.270000 |
— |
— |
— |
Y |
|
M06-D3ZEROATM |
M06 Meta-GGA XC Functional |
Y |
Y |
— |
0.270000 |
— |
— |
— |
Y |
|
M06-HF |
Minnesota M06-HF Hybrid XC Functional |
Y |
Y |
— |
1.000000 |
— |
— |
— |
— |
— |
M06-HF-D3ZERO2B |
Minnesota M06-HF Hybrid XC Functional |
Y |
Y |
— |
1.000000 |
— |
— |
— |
Y |
|
M06-HF-D3ZEROATM |
Minnesota M06-HF Hybrid XC Functional |
Y |
Y |
— |
1.000000 |
— |
— |
— |
Y |
|
M06-L |
M06-L Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
— |
— |
M06-L-D3ZERO2B |
M06-L Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
M06-L-D3ZEROATM |
M06-L Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
M08-HX |
Minnesota M08-HX Hybrid XC Functional |
Y |
Y |
— |
0.522300 |
— |
— |
— |
— |
— |
M08-HX-D3ZERO2B |
Minnesota M08-HX Hybrid XC Functional |
Y |
Y |
— |
0.522300 |
— |
— |
— |
Y |
|
M08-HX-D3ZEROATM |
Minnesota M08-HX Hybrid XC Functional |
Y |
Y |
— |
0.522300 |
— |
— |
— |
Y |
|
M08-SO |
Minnesota M08-SO Hybrid XC Functional |
Y |
Y |
— |
0.567900 |
— |
— |
— |
— |
— |
M11 |
M11 Meta-GGA XC Functional |
Y |
Y |
0.250000 |
0.428000 |
— |
— |
— |
— |
— |
M11-D3BJ2B |
M11 Meta-GGA XC Functional |
Y |
Y |
0.250000 |
0.428000 |
— |
— |
— |
Y |
|
M11-D3BJATM |
M11 Meta-GGA XC Functional |
Y |
Y |
0.250000 |
0.428000 |
— |
— |
— |
Y |
|
M11-D3ZERO2B |
M11 Meta-GGA XC Functional |
Y |
Y |
0.250000 |
0.428000 |
— |
— |
— |
Y |
|
M11-D3ZEROATM |
M11 Meta-GGA XC Functional |
Y |
Y |
0.250000 |
0.428000 |
— |
— |
— |
Y |
|
M11-L |
M11-L Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
— |
— |
M11-L-D3BJ2B |
M11-L Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
M11-L-D3BJATM |
M11-L Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
M11-L-D3ZERO2B |
M11-L Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
M11-L-D3ZEROATM |
M11-L Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
MB3LYP-RC04 |
MB3LYP-RC04 Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
— |
— |
MGGA_MS0 |
MGGA_MS0 Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
— |
— |
MGGA_MS1 |
MGGA_MS1 Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
— |
— |
MGGA_MS2 |
MGGA_MS2 Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
— |
— |
MGGA_MS2H |
MGGA_MS2h Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.090000 |
— |
— |
— |
— |
— |
MGGA_MS2H-D3OPATM |
MGGA_MS2h Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.090000 |
— |
— |
— |
Y |
|
MGGA_MVS |
MGGA_MVS Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
— |
— |
MGGA_MVSH |
MGGA_MV2h Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.250000 |
— |
— |
— |
— |
— |
MN12-L |
MN12-L Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
— |
— |
MN12-L-D3BJ2B |
MN12-L Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
MN12-L-D3BJATM |
MN12-L Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
MN12-L-D3ZERO2B |
MN12-L Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
MN12-L-D3ZEROATM |
MN12-L Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
MN12-SX |
MN12-SX Meta-GGA Hybrid Screened Exchange-Correlation Functional |
Y |
Y |
0.110000 |
0.250000 |
— |
— |
— |
— |
— |
MN12-SX-D3BJ2B |
MN12-SX Meta-GGA Hybrid Screened Exchange-Correlation Functional |
Y |
Y |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
MN12-SX-D3BJATM |
MN12-SX Meta-GGA Hybrid Screened Exchange-Correlation Functional |
Y |
Y |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
MN12-SX-D3ZERO2B |
MN12-SX Meta-GGA Hybrid Screened Exchange-Correlation Functional |
Y |
Y |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
MN12-SX-D3ZEROATM |
MN12-SX Meta-GGA Hybrid Screened Exchange-Correlation Functional |
Y |
Y |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
MN15 |
MN15 Hybrid Meta-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.440000 |
— |
— |
— |
— |
— |
MN15-D3BJ2B |
MN15 Hybrid Meta-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.440000 |
— |
— |
— |
Y |
|
MN15-D3BJATM |
MN15 Hybrid Meta-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.440000 |
— |
— |
— |
Y |
|
MN15-L |
MN15-L Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
— |
— |
MN15-L-D3ZERO2B |
MN15-L Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
MN15-L-D3ZEROATM |
MN15-L Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
MOHLYP |
MOHLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
MOHLYP2 |
MOHLYP2 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
MP2D |
2nd-order MP perturbation theory plus dispersion |
— |
— |
— |
1.000000 |
— |
1.000000 |
— |
— |
— |
MP2MP2 |
2nd-order MP perturbation theory |
— |
— |
— |
1.000000 |
— |
1.000000 |
— |
— |
— |
MPW1B95 |
mPW1B95 Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.310000 |
— |
— |
— |
— |
— |
MPW1B95-D3BJ2B |
mPW1B95-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.310000 |
— |
— |
— |
Y |
|
MPW1B95-D3BJATM |
mPW1B95-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.310000 |
— |
— |
— |
Y |
|
MPW1B95-D3ZERO2B |
mPW1B95-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.310000 |
— |
— |
— |
Y |
|
MPW1B95-D3ZEROATM |
mPW1B95-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.310000 |
— |
— |
— |
Y |
|
MPW1K |
mPW1K Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.428000 |
— |
— |
— |
— |
— |
MPW1LYP |
mPW1LYP Hybrid GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
— |
— |
MPW1LYP-D3ZERO2B |
mPW1LYP Hybrid GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
MPW1LYP-D3ZEROATM |
mPW1LYP Hybrid GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
MPW1PBE |
mPW1PBE Hybrid GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
— |
— |
MPW1PW |
mPW1PW Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
— |
— |
MPW1PW-D3BJ2B |
mPW1PW-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
MPW1PW-D3BJATM |
mPW1PW-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
MPW1PW-D3ZERO2B |
mPW1PW-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
MPW1PW-D3ZEROATM |
mPW1PW-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
MPW3LYP |
mPW3LYP Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.218000 |
— |
— |
— |
— |
— |
MPW3PW |
mPW3PW Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
— |
— |
MPWB1K |
mPWB1K Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.440000 |
— |
— |
— |
— |
— |
MPWB1K-D3BJ2B |
mPWB1K-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.440000 |
— |
— |
— |
Y |
|
MPWB1K-D3BJATM |
mPWB1K-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.440000 |
— |
— |
— |
Y |
|
MPWB1K-D3ZERO2B |
mPWB1K-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.440000 |
— |
— |
— |
Y |
|
MPWB1K-D3ZEROATM |
mPWB1K-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.440000 |
— |
— |
— |
Y |
|
MPWLYP1M |
mPWLYP1M Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.050000 |
— |
— |
— |
— |
— |
MPWLYP1W |
mPWLYP1W GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
MPWPW |
mPWPW GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
MPWPW-D3BJATM |
mPWPW GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
MPWPW-D3ZEROATM |
mPWPW GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
N12 |
N12 nonseparable GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
N12-D3BJ2B |
N12 nonseparable GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
N12-D3BJATM |
N12 nonseparable GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
N12-D3ZERO2B |
N12 nonseparable GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
N12-D3ZEROATM |
N12 nonseparable GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
N12-SX |
N12-SX Hybrid nonseparable GGA Exchange-Correlation Functional |
Y |
— |
0.110000 |
0.250000 |
— |
— |
— |
— |
— |
N12-SX-D3BJ2B |
N12-SX Hybrid nonseparable GGA Exchange-Correlation Functional |
Y |
— |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
N12-SX-D3BJATM |
N12-SX Hybrid nonseparable GGA Exchange-Correlation Functional |
Y |
— |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
N12-SX-D3ZERO2B |
N12-SX Hybrid nonseparable GGA Exchange-Correlation Functional |
Y |
— |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
N12-SX-D3ZEROATM |
N12-SX Hybrid nonseparable GGA Exchange-Correlation Functional |
Y |
— |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
O3LYP |
O3LYP Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.116100 |
— |
— |
— |
— |
— |
O3LYP-D3BJ2B |
O3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.116100 |
— |
— |
— |
Y |
|
O3LYP-D3BJATM |
O3LYP-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.116100 |
— |
— |
— |
Y |
|
O3LYP-D3ZERO2B |
O3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.116100 |
— |
— |
— |
Y |
|
O3LYP-D3ZEROATM |
O3LYP-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.116100 |
— |
— |
— |
Y |
|
OBLYP-D |
OBLYP-D GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
OP-PBE |
BP86 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
OPBE-D |
OPBE-D GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
OPWLYP-D |
OPWLYP-D GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
OTPSS-D |
OTPSS-D GGA Exchange-Correlation Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
PBE |
PBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
PBE-D3BJ2B |
PBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE-D3BJATM |
PBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE-D3MBJ2B |
PBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE-D3MBJATM |
PBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE-D3MZERO2B |
PBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE-D3MZEROATM |
PBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE-D3OPATM |
PBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE-D3ZERO2B |
PBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE-D3ZEROATM |
PBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE-NL |
PBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
PBE-SOL |
Perdew, Burke & Ernzerhof exchange (solids) |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
PBE-SOL-D3BJ2B |
Perdew, Burke & Ernzerhof exchange (solids) |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE-SOL-D3BJATM |
Perdew, Burke & Ernzerhof exchange (solids) |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE-SOL-D3ZERO2B |
Perdew, Burke & Ernzerhof exchange (solids) |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE-SOL-D3ZEROATM |
Perdew, Burke & Ernzerhof exchange (solids) |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE0 |
PBE0 Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
— |
— |
PBE0-13 |
PBE0-13 Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.333333 |
— |
— |
— |
— |
— |
PBE0-2 |
PBE0-2 Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.793701 |
— |
0.500000 |
— |
— |
— |
PBE0-D3BJ2B |
PBE0-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
PBE0-D3BJATM |
PBE0-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
PBE0-D3MBJ2B |
PBE0-d3mbj2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
PBE0-D3MBJATM |
PBE0-d3mbjatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
PBE0-D3MZERO2B |
PBE0-d3mzero2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
PBE0-D3MZEROATM |
PBE0-d3mzeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
PBE0-D3OPATM |
PBE0-d3opatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
PBE0-D3ZERO2B |
PBE0-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
PBE0-D3ZEROATM |
PBE0-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
PBE0-DH |
PBE0-DH Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.500000 |
— |
0.125000 |
— |
Y |
|
PBE0-DH-D3BJ2B |
PBE0-DH Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.500000 |
— |
0.125000 |
— |
Y |
|
PBE0-DH-D3BJATM |
PBE0-DH Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.500000 |
— |
0.125000 |
— |
Y |
|
PBE0-DH-D3ZERO2B |
PBE0-DH Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.500000 |
— |
0.125000 |
— |
Y |
|
PBE0-DH-D3ZEROATM |
PBE0-DH Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.500000 |
— |
0.125000 |
— |
Y |
|
PBE0-NL |
PBE0-nl Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
— |
— |
PBE1W |
PBE1W GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
PBE50 |
PBE50 Hybrid GGA Exchange-Correlation Functional |
Y |
— |
— |
0.500000 |
— |
— |
— |
— |
— |
PBEH3C |
PBE Hybrid based 3C composite method with a small basis set, gCP and D3(BJ) |
Y |
— |
— |
0.420000 |
— |
— |
— |
— |
— |
PBELYP1W |
PBELYP1W GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
PKZB |
PKZB Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
— |
— |
PKZB-D3ZERO2B |
PKZB Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
PKZB-D3ZEROATM |
PKZB Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
PTPSS |
PTPSS SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.375000 |
— |
— |
PTPSS-D3BJ2B |
PTPSS SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.375000 |
Y |
|
PTPSS-D3BJATM |
PTPSS SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.375000 |
Y |
|
PTPSS-D3ZERO2B |
PTPSS SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.375000 |
Y |
|
PTPSS-D3ZEROATM |
PTPSS SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.375000 |
Y |
|
PW6B95 |
PW6B95 Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
— |
— |
PW6B95-D3BJ2B |
PW6B95 Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
Y |
|
PW6B95-D3BJATM |
PW6B95 Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
Y |
|
PW6B95-D3ZERO2B |
PW6B95 Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
Y |
|
PW6B95-D3ZEROATM |
PW6B95 Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
Y |
|
PW86B95 |
PW86B95 Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.290000 |
— |
— |
— |
— |
— |
PW86PBE |
PW86PBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
PW91 |
PW91 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
PW91-D3BJ2B |
PW91 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PW91-D3BJATM |
PW91 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PWB6K |
PWB6K Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.460000 |
— |
— |
— |
— |
— |
PWB6K-D3BJ2B |
PWB6K-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.460000 |
— |
— |
— |
Y |
|
PWB6K-D3BJATM |
PWB6K-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.460000 |
— |
— |
— |
Y |
|
PWB6K-D3ZERO2B |
PWB6K-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.460000 |
— |
— |
— |
Y |
|
PWB6K-D3ZEROATM |
PWB6K-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.460000 |
— |
— |
— |
Y |
|
PWPB95 |
PWPB95 SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.269000 |
— |
— |
PWPB95-D3BJ2B |
PWPB95 SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.269000 |
Y |
|
PWPB95-D3BJATM |
PWPB95 SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.269000 |
Y |
|
PWPB95-D3ZERO2B |
PWPB95 SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.269000 |
Y |
|
PWPB95-D3ZEROATM |
PWPB95 SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.269000 |
Y |
|
PWPB95-NL |
PWPB95 SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.269000 |
— |
— |
REVB3LYP |
revB3LYP Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
— |
— |
REVM06-L |
Revised M06-L Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
— |
— |
REVPBE |
revPBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
REVPBE-D3BJ2B |
revPBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
REVPBE-D3BJATM |
revPBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
REVPBE-D3OPATM |
revPBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
REVPBE-D3ZERO2B |
revPBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
REVPBE-D3ZEROATM |
revPBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
REVPBE-NL |
revPBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
REVPBE0 |
revPBE0 Hybrid GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
— |
— |
REVPBE0-D3BJ2B |
revPBE0 Hybrid GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
REVPBE0-D3BJATM |
revPBE0 Hybrid GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
REVPBE0-D3OPATM |
revPBE0 Hybrid GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
REVPBE0-D3ZERO2B |
revPBE0 Hybrid GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
REVPBE0-D3ZEROATM |
revPBE0 Hybrid GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
REVPBE0-NL |
revPBE0 Hybrid GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
— |
— |
REVSCAN |
Revised SCAN Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
— |
— |
REVSCAN0 |
Revised SCAN0 Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.250000 |
— |
— |
— |
— |
— |
REVTPSS |
revised TPSS Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
— |
— |
REVTPSS-D3BJ2B |
revised TPSS Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
REVTPSS-D3BJATM |
revised TPSS Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
REVTPSS-D3OPATM |
revised TPSS Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
REVTPSS-D3ZERO2B |
revised TPSS Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
REVTPSS-D3ZEROATM |
revised TPSS Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
REVTPSS-NL |
revised TPSS Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
— |
— |
REVTPSSH |
revTPSSh Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.100000 |
— |
— |
— |
— |
— |
REVTPSSH-D3BJ2B |
revTPSSh-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.100000 |
— |
— |
— |
Y |
|
REVTPSSH-D3BJATM |
revTPSSh-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.100000 |
— |
— |
— |
Y |
|
REVTPSSH-D3OPATM |
revTPSSh-d3opatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.100000 |
— |
— |
— |
Y |
|
REVTPSSH-D3ZERO2B |
revTPSSh-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.100000 |
— |
— |
— |
Y |
|
REVTPSSH-D3ZEROATM |
revTPSSh-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.100000 |
— |
— |
— |
Y |
|
RPBE |
RPBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
RPBE-D3BJ2B |
RPBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
RPBE-D3BJATM |
RPBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
RPBE-D3ZERO2B |
RPBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
RPBE-D3ZEROATM |
RPBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
SB98-1A |
SB98-1a Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.229015 |
— |
— |
— |
— |
— |
SB98-1B |
SB98-1b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.199352 |
— |
— |
— |
— |
— |
SB98-1C |
SB98-1c Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.192416 |
— |
— |
— |
— |
— |
SB98-2A |
SB98-2a Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.232055 |
— |
— |
— |
— |
— |
SB98-2B |
SB98-2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.237978 |
— |
— |
— |
— |
— |
SB98-2C |
SB98-2c Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.219847 |
— |
— |
— |
— |
— |
SCAN |
SCAN Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
— |
— |
SCAN-D3BJ2B |
SCAN Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
SCAN-D3BJATM |
SCAN Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
SCAN-D3ZERO2B |
SCAN Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
SCAN-D3ZEROATM |
SCAN Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
SCAN0 |
SCAN0 Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.250000 |
— |
— |
— |
— |
— |
SOGGA |
SOGGA Exchange + PBE Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
SOGGA11 |
SOGGA11 Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
SOGGA11-X |
SOGGA11-X Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.401500 |
— |
— |
— |
— |
— |
SOGGA11-X-D3BJ2B |
SOGGA11-X Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.401500 |
— |
— |
— |
Y |
|
SOGGA11-X-D3BJATM |
SOGGA11-X Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.401500 |
— |
— |
— |
Y |
|
SOGGA11-X-D3ZERO2B |
SOGGA11-X Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.401500 |
— |
— |
— |
Y |
|
SOGGA11-X-D3ZEROATM |
SOGGA11-X Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.401500 |
— |
— |
— |
Y |
|
SPW92 |
Slater exchange |
— |
— |
— |
— |
— |
— |
— |
— |
— |
SVWN |
Slater exchange |
— |
— |
— |
— |
— |
— |
— |
— |
— |
T-HCTH |
Tau HCTH Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
— |
— |
T-HCTH-D3BJ2B |
Tau HCTH Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
T-HCTH-D3BJATM |
Tau HCTH Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
T-HCTH-D3ZERO2B |
Tau HCTH Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
T-HCTH-D3ZEROATM |
Tau HCTH Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
T-HCTHH |
Hybrid Tau HCTH Meta-GGA XC Functional |
Y |
Y |
— |
0.150000 |
— |
— |
— |
— |
— |
TETER93 |
TETER93 Exchange-Correlation Functional |
— |
— |
— |
— |
— |
— |
— |
— |
— |
TH-FC |
TH-FC GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
TH-FCFO |
TH-FCFO GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
TH-FCO |
TH-FCO GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
TH-FL |
TH-FL GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
TH1 |
TH1 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
TH2 |
TH2 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
TH3 |
TH3 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
TH4 |
TH4 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
TPSS |
TPSS Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
— |
— |
TPSS-D3BJ2B |
TPSS Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
TPSS-D3BJATM |
TPSS Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
TPSS-D3OPATM |
TPSS Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
TPSS-D3ZERO2B |
TPSS Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
TPSS-D3ZEROATM |
TPSS Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
TPSS-NL |
TPSS Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
— |
— |
TPSSH |
TPSSh Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.100000 |
— |
— |
— |
— |
— |
TPSSH-D3BJ2B |
TPSSh-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.100000 |
— |
— |
— |
Y |
|
TPSSH-D3BJATM |
TPSSh-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.100000 |
— |
— |
— |
Y |
|
TPSSH-D3OPATM |
TPSSh-d3opatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.100000 |
— |
— |
— |
Y |
|
TPSSH-D3ZERO2B |
TPSSh-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.100000 |
— |
— |
— |
Y |
|
TPSSH-D3ZEROATM |
TPSSh-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.100000 |
— |
— |
— |
Y |
|
TPSSH-NL |
TPSSh-nl Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.100000 |
— |
— |
— |
— |
— |
TPSSLYP1W |
TPSSLYP1W GGA Exchange-Correlation Functional |
Y |
Y |
— |
— |
— |
— |
— |
— |
— |
TUNED-CAM-B3LYP |
TUNED-CAM-B3LYP Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.150000 |
0.079900 |
— |
— |
— |
— |
— |
VSXC |
VSXC Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
— |
— |
VV10 |
VV10 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
WB97 |
wB97 GGA Exchange-Correlation Functional |
Y |
— |
0.400000 |
— |
— |
— |
— |
— |
— |
WB97M-D3BJ |
wB97M-V with D3(BJ) instead of VV10 dispersion |
Y |
Y |
0.300000 |
0.150000 |
— |
— |
— |
Y |
|
WB97M-V |
wB97M-V Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
0.300000 |
0.150000 |
— |
— |
— |
— |
— |
WB97X |
wB97X Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.300000 |
0.157706 |
— |
— |
— |
— |
— |
WB97X-D |
wB97X-D Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.200000 |
0.222036 |
— |
— |
— |
Y |
|
WB97X-D3 |
wB97X-D3 Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.250000 |
0.195728 |
— |
— |
— |
Y |
|
WB97X-D3BJ |
wB97X-V with D3(BJ) instead of VV10 dispersion |
Y |
— |
0.300000 |
0.167000 |
— |
— |
— |
Y |
|
WB97X-D3BJATM |
wB97X-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.300000 |
0.157706 |
— |
— |
— |
Y |
|
WB97X-D3ZERO2B |
wB97X-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.300000 |
0.157706 |
— |
— |
— |
Y |
|
WB97X-D3ZEROATM |
wB97X-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.300000 |
0.157706 |
— |
— |
— |
Y |
|
WB97X-V |
wB97X-V Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.300000 |
0.167000 |
— |
— |
— |
— |
— |
WPBE |
PBE SR-XC Functional (HJS Model) |
Y |
— |
0.400000 |
— |
— |
— |
— |
— |
— |
WPBE-D3BJ2B |
PBE SR-XC Functional (HJS Model) |
Y |
— |
0.400000 |
— |
— |
— |
— |
Y |
|
WPBE-D3BJATM |
PBE SR-XC Functional (HJS Model) |
Y |
— |
0.400000 |
— |
— |
— |
— |
Y |
|
WPBE-D3MBJ2B |
PBE SR-XC Functional (HJS Model) |
Y |
— |
0.400000 |
— |
— |
— |
— |
Y |
|
WPBE-D3MBJATM |
PBE SR-XC Functional (HJS Model) |
Y |
— |
0.400000 |
— |
— |
— |
— |
Y |
|
WPBE-D3MZERO2B |
PBE SR-XC Functional (HJS Model) |
Y |
— |
0.400000 |
— |
— |
— |
— |
Y |
|
WPBE-D3MZEROATM |
PBE SR-XC Functional (HJS Model) |
Y |
— |
0.400000 |
— |
— |
— |
— |
Y |
|
WPBE-D3ZERO2B |
PBE SR-XC Functional (HJS Model) |
Y |
— |
0.400000 |
— |
— |
— |
— |
Y |
|
WPBE-D3ZEROATM |
PBE SR-XC Functional (HJS Model) |
Y |
— |
0.400000 |
— |
— |
— |
— |
Y |
|
WPBE0 |
PBE0 SR-XC Functional (HJS Model) |
Y |
— |
0.300000 |
0.250000 |
— |
— |
— |
— |
— |
X1B95 |
X1B95 Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.300000 |
— |
— |
— |
— |
— |
X3LYP |
X3LYP Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.218000 |
— |
— |
— |
— |
— |
X3LYP-D3BJ2B |
X3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.218000 |
— |
— |
— |
Y |
|
X3LYP-D3BJATM |
X3LYP-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.218000 |
— |
— |
— |
Y |
|
X3LYP-D3ZERO2B |
X3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.218000 |
— |
— |
— |
Y |
|
X3LYP-D3ZEROATM |
X3LYP-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.218000 |
— |
— |
— |
Y |
|
XB1K |
XB1K Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.430000 |
— |
— |
— |
— |
— |
XLYP |
XLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
XLYP-D3BJ2B |
XLYP-d3bj2b GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
XLYP-D3BJATM |
XLYP-d3bjatm GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
XLYP-D3ZERO2B |
XLYP-d3zero2b GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
XLYP-D3ZEROATM |
XLYP-d3zeroatm GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
ZLP |
ZLP GGA Exchange-Correlation Functional |
Y |
Y |
— |
— |
— |
— |
— |
— |
— |
GGA¶
Name |
Description |
GGA? |
Meta? |
X_LRC? |
X_Hybrid? |
C_LRC? |
C_Hybrid? |
C_SCS? SS/OS |
Dispersion? |
Dispersion Description |
|---|---|---|---|---|---|---|---|---|---|---|
B86BPBE |
B86BPBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
B97-D |
B97-D GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
B97-D3BJ |
B97-D3BJ GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
B97-D3MBJ |
B97-D3MBJ GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
B97-GGA1 |
B97-GGA1 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
BLYP |
BLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
BLYP-D3BJ2B |
BLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BLYP-D3BJATM |
BLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BLYP-D3MBJ2B |
BLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BLYP-D3MBJATM |
BLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BLYP-D3MZERO2B |
BLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BLYP-D3MZEROATM |
BLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BLYP-D3OPATM |
BLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BLYP-D3ZERO2B |
BLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BLYP-D3ZEROATM |
BLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BLYP-NL |
BLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
BOP |
BOP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
BOP-D3BJ2B |
BOP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BOP-D3BJATM |
BOP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BOP-D3ZERO2B |
BOP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BOP-D3ZEROATM |
BOP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BP86 |
BP86 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
BP86-D3BJ2B |
BP86 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BP86-D3BJATM |
BP86 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BP86-D3MBJ2B |
BP86 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BP86-D3MBJATM |
BP86 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BP86-D3MZERO2B |
BP86 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BP86-D3MZEROATM |
BP86 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BP86-D3ZERO2B |
BP86 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BP86-D3ZEROATM |
BP86 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BP86-NL |
BP86 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
BP86-VWN |
BP86 GGA XC Functional based on VWN5 corr. & more accurate ftilde value |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
EDF1 |
EDF1 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
FT97 |
FT97 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
GAM |
GAM GGA Minessota Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
HCTH120 |
HCTH120 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
HCTH120-D3BJ2B |
HCTH120-d3bj2b GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
HCTH120-D3BJATM |
HCTH120-d3bjatm GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
HCTH120-D3ZERO2B |
HCTH120-d3zero2b GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
HCTH120-D3ZEROATM |
HCTH120-d3zeroatm GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
HCTH147 |
HCTH147 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
HCTH407 |
HCTH407 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
HCTH407-D3BJ2B |
HCTH407-d3bj2b GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
HCTH407-D3BJATM |
HCTH407-d3bjatm GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
HCTH407-D3ZERO2B |
HCTH407-d3zero2b GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
HCTH407-D3ZEROATM |
HCTH407-d3zeroatm GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
HCTH407P |
HCTH407P GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
HCTH93 |
HCTH93 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
HCTHP14 |
HCTHP14 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
HCTHP76 |
HCTHP76 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
KT2 |
KT2 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
MOHLYP |
MOHLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
MOHLYP2 |
MOHLYP2 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
MPWLYP1W |
mPWLYP1W GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
MPWPW |
mPWPW GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
MPWPW-D3BJATM |
mPWPW GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
MPWPW-D3ZEROATM |
mPWPW GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
N12 |
N12 nonseparable GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
N12-D3BJ2B |
N12 nonseparable GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
N12-D3BJATM |
N12 nonseparable GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
N12-D3ZERO2B |
N12 nonseparable GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
N12-D3ZEROATM |
N12 nonseparable GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
OBLYP-D |
OBLYP-D GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
OP-PBE |
BP86 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
OPBE-D |
OPBE-D GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
OPWLYP-D |
OPWLYP-D GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE |
PBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
PBE-D3BJ2B |
PBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE-D3BJATM |
PBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE-D3MBJ2B |
PBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE-D3MBJATM |
PBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE-D3MZERO2B |
PBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE-D3MZEROATM |
PBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE-D3OPATM |
PBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE-D3ZERO2B |
PBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE-D3ZEROATM |
PBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE-NL |
PBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
PBE-SOL |
Perdew, Burke & Ernzerhof exchange (solids) |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
PBE-SOL-D3BJ2B |
Perdew, Burke & Ernzerhof exchange (solids) |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE-SOL-D3BJATM |
Perdew, Burke & Ernzerhof exchange (solids) |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE-SOL-D3ZERO2B |
Perdew, Burke & Ernzerhof exchange (solids) |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE-SOL-D3ZEROATM |
Perdew, Burke & Ernzerhof exchange (solids) |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE1W |
PBE1W GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
PBELYP1W |
PBELYP1W GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
PW86PBE |
PW86PBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
PW91 |
PW91 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
PW91-D3BJ2B |
PW91 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PW91-D3BJATM |
PW91 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
REVPBE |
revPBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
REVPBE-D3BJ2B |
revPBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
REVPBE-D3BJATM |
revPBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
REVPBE-D3OPATM |
revPBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
REVPBE-D3ZERO2B |
revPBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
REVPBE-D3ZEROATM |
revPBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
REVPBE-NL |
revPBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
RPBE |
RPBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
RPBE-D3BJ2B |
RPBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
RPBE-D3BJATM |
RPBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
RPBE-D3ZERO2B |
RPBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
RPBE-D3ZEROATM |
RPBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
SOGGA |
SOGGA Exchange + PBE Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
SOGGA11 |
SOGGA11 Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
TH-FC |
TH-FC GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
TH-FCFO |
TH-FCFO GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
TH-FCO |
TH-FCO GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
TH-FL |
TH-FL GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
TH1 |
TH1 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
TH2 |
TH2 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
TH3 |
TH3 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
TH4 |
TH4 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
VV10 |
VV10 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
XLYP |
XLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
— |
— |
XLYP-D3BJ2B |
XLYP-d3bj2b GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
XLYP-D3BJATM |
XLYP-d3bjatm GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
XLYP-D3ZERO2B |
XLYP-d3zero2b GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
XLYP-D3ZEROATM |
XLYP-d3zeroatm GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
Meta¶
Name |
Description |
GGA? |
Meta? |
X_LRC? |
X_Hybrid? |
C_LRC? |
C_Hybrid? |
C_SCS? SS/OS |
Dispersion? |
Dispersion Description |
|---|---|---|---|---|---|---|---|---|---|---|
B86B95 |
B86B95 Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
— |
— |
B88B95 |
B88B95 Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
— |
— |
B88B95-D3BJ2B |
B88B95-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
Y |
|
B88B95-D3BJATM |
B88B95-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
Y |
|
B88B95-D3ZERO2B |
B88B95-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
Y |
|
B88B95-D3ZEROATM |
B88B95-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
Y |
|
B97M-D3BJ |
B97M-V with D3(BJ) instead of VV10 dispersion |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
B97M-V |
B97M-V GGA Exchange-Correlation Functional |
Y |
Y |
— |
— |
— |
— |
— |
— |
— |
BB1K |
BB1K Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.420000 |
— |
— |
— |
— |
— |
BMK |
BMK Hybrid Meta-GGA XC Functional for kinetics |
Y |
Y |
— |
0.420000 |
— |
— |
— |
— |
— |
BMK-D3BJ2B |
BMK Hybrid Meta-GGA XC Functional for kinetics |
Y |
Y |
— |
0.420000 |
— |
— |
— |
Y |
|
BMK-D3BJATM |
BMK Hybrid Meta-GGA XC Functional for kinetics |
Y |
Y |
— |
0.420000 |
— |
— |
— |
Y |
|
BMK-D3ZERO2B |
BMK Hybrid Meta-GGA XC Functional for kinetics |
Y |
Y |
— |
0.420000 |
— |
— |
— |
Y |
|
BMK-D3ZEROATM |
BMK Hybrid Meta-GGA XC Functional for kinetics |
Y |
Y |
— |
0.420000 |
— |
— |
— |
Y |
|
DLDF |
Dispersionless Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.614413 |
— |
— |
— |
— |
— |
DLDF+D09 |
Dispersionless Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.614413 |
— |
— |
— |
— |
— |
DLDF+D10 |
Dispersionless Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.614413 |
— |
— |
— |
— |
— |
DSD-PBEB95 |
DSD-PBEB95 SCS Double Hybrid Meta-GGA XC Functional (not dispersion corrected) |
Y |
Y |
— |
0.690000 |
— |
1.000000 |
0.220000 / 0.480000 |
— |
— |
DSD-PBEB95-D3BJ |
DSD-PBEB95-D3BJ Dispersion-corrected SCS Double Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.660000 |
— |
1.000000 |
0.090000 / 0.460000 |
Y |
|
DSD-PBEB95-NL |
DSD-PBEB95-NL (D3BJ parameters) VV10 SCS Double Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.660000 |
— |
1.000000 |
0.090000 / 0.460000 |
— |
— |
M05 |
M05 Meta-GGA XC Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
— |
— |
M05-2X |
Heavily Parameterized Hybrid M05-2X Meta-GGA XC Functional |
Y |
Y |
— |
0.560000 |
— |
— |
— |
— |
— |
M05-2X-D3ZERO2B |
Heavily Parameterized Hybrid M05-2X Meta-GGA XC Functional |
Y |
Y |
— |
0.560000 |
— |
— |
— |
Y |
|
M05-2X-D3ZEROATM |
Heavily Parameterized Hybrid M05-2X Meta-GGA XC Functional |
Y |
Y |
— |
0.560000 |
— |
— |
— |
Y |
|
M05-D3ZERO2B |
M05 Meta-GGA XC Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
Y |
|
M05-D3ZEROATM |
M05 Meta-GGA XC Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
Y |
|
M06 |
M06 Meta-GGA XC Functional |
Y |
Y |
— |
0.270000 |
— |
— |
— |
— |
— |
M06-2X |
Hybrid M06-2X Meta-GGA XC Functional |
Y |
Y |
— |
0.540000 |
— |
— |
— |
— |
— |
M06-2X-D3ZERO2B |
Hybrid M06-2X Meta-GGA XC Functional |
Y |
Y |
— |
0.540000 |
— |
— |
— |
Y |
|
M06-2X-D3ZEROATM |
Hybrid M06-2X Meta-GGA XC Functional |
Y |
Y |
— |
0.540000 |
— |
— |
— |
Y |
|
M06-D3ZERO2B |
M06 Meta-GGA XC Functional |
Y |
Y |
— |
0.270000 |
— |
— |
— |
Y |
|
M06-D3ZEROATM |
M06 Meta-GGA XC Functional |
Y |
Y |
— |
0.270000 |
— |
— |
— |
Y |
|
M06-HF |
Minnesota M06-HF Hybrid XC Functional |
Y |
Y |
— |
1.000000 |
— |
— |
— |
— |
— |
M06-HF-D3ZERO2B |
Minnesota M06-HF Hybrid XC Functional |
Y |
Y |
— |
1.000000 |
— |
— |
— |
Y |
|
M06-HF-D3ZEROATM |
Minnesota M06-HF Hybrid XC Functional |
Y |
Y |
— |
1.000000 |
— |
— |
— |
Y |
|
M06-L |
M06-L Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
— |
— |
M06-L-D3ZERO2B |
M06-L Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
M06-L-D3ZEROATM |
M06-L Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
M08-HX |
Minnesota M08-HX Hybrid XC Functional |
Y |
Y |
— |
0.522300 |
— |
— |
— |
— |
— |
M08-HX-D3ZERO2B |
Minnesota M08-HX Hybrid XC Functional |
Y |
Y |
— |
0.522300 |
— |
— |
— |
Y |
|
M08-HX-D3ZEROATM |
Minnesota M08-HX Hybrid XC Functional |
Y |
Y |
— |
0.522300 |
— |
— |
— |
Y |
|
M08-SO |
Minnesota M08-SO Hybrid XC Functional |
Y |
Y |
— |
0.567900 |
— |
— |
— |
— |
— |
M11 |
M11 Meta-GGA XC Functional |
Y |
Y |
0.250000 |
0.428000 |
— |
— |
— |
— |
— |
M11-D3BJ2B |
M11 Meta-GGA XC Functional |
Y |
Y |
0.250000 |
0.428000 |
— |
— |
— |
Y |
|
M11-D3BJATM |
M11 Meta-GGA XC Functional |
Y |
Y |
0.250000 |
0.428000 |
— |
— |
— |
Y |
|
M11-D3ZERO2B |
M11 Meta-GGA XC Functional |
Y |
Y |
0.250000 |
0.428000 |
— |
— |
— |
Y |
|
M11-D3ZEROATM |
M11 Meta-GGA XC Functional |
Y |
Y |
0.250000 |
0.428000 |
— |
— |
— |
Y |
|
M11-L |
M11-L Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
— |
— |
M11-L-D3BJ2B |
M11-L Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
M11-L-D3BJATM |
M11-L Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
M11-L-D3ZERO2B |
M11-L Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
M11-L-D3ZEROATM |
M11-L Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
MGGA_MS0 |
MGGA_MS0 Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
— |
— |
MGGA_MS1 |
MGGA_MS1 Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
— |
— |
MGGA_MS2 |
MGGA_MS2 Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
— |
— |
MGGA_MS2H |
MGGA_MS2h Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.090000 |
— |
— |
— |
— |
— |
MGGA_MS2H-D3OPATM |
MGGA_MS2h Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.090000 |
— |
— |
— |
Y |
|
MGGA_MVS |
MGGA_MVS Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
— |
— |
MGGA_MVSH |
MGGA_MV2h Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.250000 |
— |
— |
— |
— |
— |
MN12-L |
MN12-L Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
— |
— |
MN12-L-D3BJ2B |
MN12-L Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
MN12-L-D3BJATM |
MN12-L Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
MN12-L-D3ZERO2B |
MN12-L Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
MN12-L-D3ZEROATM |
MN12-L Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
MN12-SX |
MN12-SX Meta-GGA Hybrid Screened Exchange-Correlation Functional |
Y |
Y |
0.110000 |
0.250000 |
— |
— |
— |
— |
— |
MN12-SX-D3BJ2B |
MN12-SX Meta-GGA Hybrid Screened Exchange-Correlation Functional |
Y |
Y |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
MN12-SX-D3BJATM |
MN12-SX Meta-GGA Hybrid Screened Exchange-Correlation Functional |
Y |
Y |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
MN12-SX-D3ZERO2B |
MN12-SX Meta-GGA Hybrid Screened Exchange-Correlation Functional |
Y |
Y |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
MN12-SX-D3ZEROATM |
MN12-SX Meta-GGA Hybrid Screened Exchange-Correlation Functional |
Y |
Y |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
MN15 |
MN15 Hybrid Meta-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.440000 |
— |
— |
— |
— |
— |
MN15-D3BJ2B |
MN15 Hybrid Meta-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.440000 |
— |
— |
— |
Y |
|
MN15-D3BJATM |
MN15 Hybrid Meta-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.440000 |
— |
— |
— |
Y |
|
MN15-L |
MN15-L Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
— |
— |
MN15-L-D3ZERO2B |
MN15-L Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
MN15-L-D3ZEROATM |
MN15-L Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
MPW1B95 |
mPW1B95 Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.310000 |
— |
— |
— |
— |
— |
MPW1B95-D3BJ2B |
mPW1B95-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.310000 |
— |
— |
— |
Y |
|
MPW1B95-D3BJATM |
mPW1B95-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.310000 |
— |
— |
— |
Y |
|
MPW1B95-D3ZERO2B |
mPW1B95-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.310000 |
— |
— |
— |
Y |
|
MPW1B95-D3ZEROATM |
mPW1B95-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.310000 |
— |
— |
— |
Y |
|
MPWB1K |
mPWB1K Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.440000 |
— |
— |
— |
— |
— |
MPWB1K-D3BJ2B |
mPWB1K-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.440000 |
— |
— |
— |
Y |
|
MPWB1K-D3BJATM |
mPWB1K-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.440000 |
— |
— |
— |
Y |
|
MPWB1K-D3ZERO2B |
mPWB1K-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.440000 |
— |
— |
— |
Y |
|
MPWB1K-D3ZEROATM |
mPWB1K-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.440000 |
— |
— |
— |
Y |
|
OTPSS-D |
OTPSS-D GGA Exchange-Correlation Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
PKZB |
PKZB Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
— |
— |
PKZB-D3ZERO2B |
PKZB Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
PKZB-D3ZEROATM |
PKZB Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
PTPSS |
PTPSS SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.375000 |
— |
— |
PTPSS-D3BJ2B |
PTPSS SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.375000 |
Y |
|
PTPSS-D3BJATM |
PTPSS SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.375000 |
Y |
|
PTPSS-D3ZERO2B |
PTPSS SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.375000 |
Y |
|
PTPSS-D3ZEROATM |
PTPSS SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.375000 |
Y |
|
PW6B95 |
PW6B95 Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
— |
— |
PW6B95-D3BJ2B |
PW6B95 Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
Y |
|
PW6B95-D3BJATM |
PW6B95 Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
Y |
|
PW6B95-D3ZERO2B |
PW6B95 Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
Y |
|
PW6B95-D3ZEROATM |
PW6B95 Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
Y |
|
PW86B95 |
PW86B95 Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.290000 |
— |
— |
— |
— |
— |
PWB6K |
PWB6K Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.460000 |
— |
— |
— |
— |
— |
PWB6K-D3BJ2B |
PWB6K-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.460000 |
— |
— |
— |
Y |
|
PWB6K-D3BJATM |
PWB6K-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.460000 |
— |
— |
— |
Y |
|
PWB6K-D3ZERO2B |
PWB6K-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.460000 |
— |
— |
— |
Y |
|
PWB6K-D3ZEROATM |
PWB6K-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.460000 |
— |
— |
— |
Y |
|
PWPB95 |
PWPB95 SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.269000 |
— |
— |
PWPB95-D3BJ2B |
PWPB95 SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.269000 |
Y |
|
PWPB95-D3BJATM |
PWPB95 SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.269000 |
Y |
|
PWPB95-D3ZERO2B |
PWPB95 SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.269000 |
Y |
|
PWPB95-D3ZEROATM |
PWPB95 SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.269000 |
Y |
|
PWPB95-NL |
PWPB95 SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.269000 |
— |
— |
REVM06-L |
Revised M06-L Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
— |
— |
REVSCAN |
Revised SCAN Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
— |
— |
REVSCAN0 |
Revised SCAN0 Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.250000 |
— |
— |
— |
— |
— |
REVTPSS |
revised TPSS Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
— |
— |
REVTPSS-D3BJ2B |
revised TPSS Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
REVTPSS-D3BJATM |
revised TPSS Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
REVTPSS-D3OPATM |
revised TPSS Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
REVTPSS-D3ZERO2B |
revised TPSS Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
REVTPSS-D3ZEROATM |
revised TPSS Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
REVTPSS-NL |
revised TPSS Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
— |
— |
REVTPSSH |
revTPSSh Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.100000 |
— |
— |
— |
— |
— |
REVTPSSH-D3BJ2B |
revTPSSh-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.100000 |
— |
— |
— |
Y |
|
REVTPSSH-D3BJATM |
revTPSSh-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.100000 |
— |
— |
— |
Y |
|
REVTPSSH-D3OPATM |
revTPSSh-d3opatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.100000 |
— |
— |
— |
Y |
|
REVTPSSH-D3ZERO2B |
revTPSSh-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.100000 |
— |
— |
— |
Y |
|
REVTPSSH-D3ZEROATM |
revTPSSh-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.100000 |
— |
— |
— |
Y |
|
SCAN |
SCAN Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
— |
— |
SCAN-D3BJ2B |
SCAN Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
SCAN-D3BJATM |
SCAN Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
SCAN-D3ZERO2B |
SCAN Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
SCAN-D3ZEROATM |
SCAN Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
SCAN0 |
SCAN0 Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.250000 |
— |
— |
— |
— |
— |
T-HCTH |
Tau HCTH Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
— |
— |
T-HCTH-D3BJ2B |
Tau HCTH Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
T-HCTH-D3BJATM |
Tau HCTH Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
T-HCTH-D3ZERO2B |
Tau HCTH Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
T-HCTH-D3ZEROATM |
Tau HCTH Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
T-HCTHH |
Hybrid Tau HCTH Meta-GGA XC Functional |
Y |
Y |
— |
0.150000 |
— |
— |
— |
— |
— |
TPSS |
TPSS Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
— |
— |
TPSS-D3BJ2B |
TPSS Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
TPSS-D3BJATM |
TPSS Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
TPSS-D3OPATM |
TPSS Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
TPSS-D3ZERO2B |
TPSS Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
TPSS-D3ZEROATM |
TPSS Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
TPSS-NL |
TPSS Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
— |
— |
TPSSH |
TPSSh Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.100000 |
— |
— |
— |
— |
— |
TPSSH-D3BJ2B |
TPSSh-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.100000 |
— |
— |
— |
Y |
|
TPSSH-D3BJATM |
TPSSh-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.100000 |
— |
— |
— |
Y |
|
TPSSH-D3OPATM |
TPSSh-d3opatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.100000 |
— |
— |
— |
Y |
|
TPSSH-D3ZERO2B |
TPSSh-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.100000 |
— |
— |
— |
Y |
|
TPSSH-D3ZEROATM |
TPSSh-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.100000 |
— |
— |
— |
Y |
|
TPSSH-NL |
TPSSh-nl Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.100000 |
— |
— |
— |
— |
— |
TPSSLYP1W |
TPSSLYP1W GGA Exchange-Correlation Functional |
Y |
Y |
— |
— |
— |
— |
— |
— |
— |
VSXC |
VSXC Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
— |
— |
WB97M-D3BJ |
wB97M-V with D3(BJ) instead of VV10 dispersion |
Y |
Y |
0.300000 |
0.150000 |
— |
— |
— |
Y |
|
WB97M-V |
wB97M-V Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
0.300000 |
0.150000 |
— |
— |
— |
— |
— |
X1B95 |
X1B95 Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.300000 |
— |
— |
— |
— |
— |
XB1K |
XB1K Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.430000 |
— |
— |
— |
— |
— |
ZLP |
ZLP GGA Exchange-Correlation Functional |
Y |
Y |
— |
— |
— |
— |
— |
— |
— |
Long-Range Corrected¶
Name |
Description |
GGA? |
Meta? |
X_LRC? |
X_Hybrid? |
C_LRC? |
C_Hybrid? |
C_SCS? SS/OS |
Dispersion? |
Dispersion Description |
|---|---|---|---|---|---|---|---|---|---|---|
CAM-B3LYP |
CAM-B3LYP Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.330000 |
0.190000 |
— |
— |
— |
— |
— |
CAM-B3LYP-D3BJ2B |
CAM-B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.330000 |
0.190000 |
— |
— |
— |
Y |
|
CAM-B3LYP-D3BJATM |
CAM-B3LYP-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.330000 |
0.190000 |
— |
— |
— |
Y |
|
CAM-B3LYP-D3ZERO2B |
CAM-B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.330000 |
0.190000 |
— |
— |
— |
Y |
|
CAM-B3LYP-D3ZEROATM |
CAM-B3LYP-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.330000 |
0.190000 |
— |
— |
— |
Y |
|
CAM-LDA0 |
CAM-LDA0 Exchange-Correlation Functional |
— |
— |
0.333333 |
0.250000 |
— |
— |
— |
— |
— |
HJS-B88 |
HJS-B88 Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.110000 |
0.250000 |
— |
— |
— |
— |
— |
HJS-B97X |
HJS-B97X Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.110000 |
0.250000 |
— |
— |
— |
— |
— |
HJS-PBE |
HJS-PBE Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.110000 |
0.250000 |
— |
— |
— |
— |
— |
HJS-PBE-SOL |
HJS-PBE-SOL Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.110000 |
0.250000 |
— |
— |
— |
— |
— |
HSE03 |
HSE03 Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.106066 |
0.250000 |
— |
— |
— |
— |
— |
HSE03-D3BJ2B |
HSE03-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.106066 |
0.250000 |
— |
— |
— |
Y |
|
HSE03-D3BJATM |
HSE03-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.106066 |
0.250000 |
— |
— |
— |
Y |
|
HSE03-D3ZERO2B |
HSE03-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.106066 |
0.250000 |
— |
— |
— |
Y |
|
HSE03-D3ZEROATM |
HSE03-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.106066 |
0.250000 |
— |
— |
— |
Y |
|
HSE06 |
HSE06 Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.110000 |
0.250000 |
— |
— |
— |
— |
— |
HSE06-D3BJ2B |
HSE06-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
HSE06-D3BJATM |
HSE06-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
HSE06-D3ZERO2B |
HSE06-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
HSE06-D3ZEROATM |
HSE06-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
LC-BOP |
LC-BOP GGA Exchange-Correlation Functional |
Y |
— |
0.470000 |
— |
— |
— |
— |
— |
— |
LC-VV10 |
LC-VV10 GGA Exchange-Correlation Functional |
Y |
— |
0.450000 |
— |
— |
— |
— |
— |
— |
LRC-WPBE |
LRC-WPBE GGA Exchange-Correlation Functional |
Y |
— |
0.300000 |
— |
— |
— |
— |
— |
— |
LRC-WPBEH |
LRC-wPBEh Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.200000 |
0.200000 |
— |
— |
— |
— |
— |
M11 |
M11 Meta-GGA XC Functional |
Y |
Y |
0.250000 |
0.428000 |
— |
— |
— |
— |
— |
M11-D3BJ2B |
M11 Meta-GGA XC Functional |
Y |
Y |
0.250000 |
0.428000 |
— |
— |
— |
Y |
|
M11-D3BJATM |
M11 Meta-GGA XC Functional |
Y |
Y |
0.250000 |
0.428000 |
— |
— |
— |
Y |
|
M11-D3ZERO2B |
M11 Meta-GGA XC Functional |
Y |
Y |
0.250000 |
0.428000 |
— |
— |
— |
Y |
|
M11-D3ZEROATM |
M11 Meta-GGA XC Functional |
Y |
Y |
0.250000 |
0.428000 |
— |
— |
— |
Y |
|
MN12-SX |
MN12-SX Meta-GGA Hybrid Screened Exchange-Correlation Functional |
Y |
Y |
0.110000 |
0.250000 |
— |
— |
— |
— |
— |
MN12-SX-D3BJ2B |
MN12-SX Meta-GGA Hybrid Screened Exchange-Correlation Functional |
Y |
Y |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
MN12-SX-D3BJATM |
MN12-SX Meta-GGA Hybrid Screened Exchange-Correlation Functional |
Y |
Y |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
MN12-SX-D3ZERO2B |
MN12-SX Meta-GGA Hybrid Screened Exchange-Correlation Functional |
Y |
Y |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
MN12-SX-D3ZEROATM |
MN12-SX Meta-GGA Hybrid Screened Exchange-Correlation Functional |
Y |
Y |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
N12-SX |
N12-SX Hybrid nonseparable GGA Exchange-Correlation Functional |
Y |
— |
0.110000 |
0.250000 |
— |
— |
— |
— |
— |
N12-SX-D3BJ2B |
N12-SX Hybrid nonseparable GGA Exchange-Correlation Functional |
Y |
— |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
N12-SX-D3BJATM |
N12-SX Hybrid nonseparable GGA Exchange-Correlation Functional |
Y |
— |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
N12-SX-D3ZERO2B |
N12-SX Hybrid nonseparable GGA Exchange-Correlation Functional |
Y |
— |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
N12-SX-D3ZEROATM |
N12-SX Hybrid nonseparable GGA Exchange-Correlation Functional |
Y |
— |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
TUNED-CAM-B3LYP |
TUNED-CAM-B3LYP Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.150000 |
0.079900 |
— |
— |
— |
— |
— |
WB97 |
wB97 GGA Exchange-Correlation Functional |
Y |
— |
0.400000 |
— |
— |
— |
— |
— |
— |
WB97M-D3BJ |
wB97M-V with D3(BJ) instead of VV10 dispersion |
Y |
Y |
0.300000 |
0.150000 |
— |
— |
— |
Y |
|
WB97M-V |
wB97M-V Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
0.300000 |
0.150000 |
— |
— |
— |
— |
— |
WB97X |
wB97X Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.300000 |
0.157706 |
— |
— |
— |
— |
— |
WB97X-D |
wB97X-D Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.200000 |
0.222036 |
— |
— |
— |
Y |
|
WB97X-D3 |
wB97X-D3 Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.250000 |
0.195728 |
— |
— |
— |
Y |
|
WB97X-D3BJ |
wB97X-V with D3(BJ) instead of VV10 dispersion |
Y |
— |
0.300000 |
0.167000 |
— |
— |
— |
Y |
|
WB97X-D3BJATM |
wB97X-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.300000 |
0.157706 |
— |
— |
— |
Y |
|
WB97X-D3ZERO2B |
wB97X-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.300000 |
0.157706 |
— |
— |
— |
Y |
|
WB97X-D3ZEROATM |
wB97X-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.300000 |
0.157706 |
— |
— |
— |
Y |
|
WB97X-V |
wB97X-V Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.300000 |
0.167000 |
— |
— |
— |
— |
— |
WPBE |
PBE SR-XC Functional (HJS Model) |
Y |
— |
0.400000 |
— |
— |
— |
— |
— |
— |
WPBE-D3BJ2B |
PBE SR-XC Functional (HJS Model) |
Y |
— |
0.400000 |
— |
— |
— |
— |
Y |
|
WPBE-D3BJATM |
PBE SR-XC Functional (HJS Model) |
Y |
— |
0.400000 |
— |
— |
— |
— |
Y |
|
WPBE-D3MBJ2B |
PBE SR-XC Functional (HJS Model) |
Y |
— |
0.400000 |
— |
— |
— |
— |
Y |
|
WPBE-D3MBJATM |
PBE SR-XC Functional (HJS Model) |
Y |
— |
0.400000 |
— |
— |
— |
— |
Y |
|
WPBE-D3MZERO2B |
PBE SR-XC Functional (HJS Model) |
Y |
— |
0.400000 |
— |
— |
— |
— |
Y |
|
WPBE-D3MZEROATM |
PBE SR-XC Functional (HJS Model) |
Y |
— |
0.400000 |
— |
— |
— |
— |
Y |
|
WPBE-D3ZERO2B |
PBE SR-XC Functional (HJS Model) |
Y |
— |
0.400000 |
— |
— |
— |
— |
Y |
|
WPBE-D3ZEROATM |
PBE SR-XC Functional (HJS Model) |
Y |
— |
0.400000 |
— |
— |
— |
— |
Y |
|
WPBE0 |
PBE0 SR-XC Functional (HJS Model) |
Y |
— |
0.300000 |
0.250000 |
— |
— |
— |
— |
— |
Hybrid¶
Name |
Description |
GGA? |
Meta? |
X_LRC? |
X_Hybrid? |
C_LRC? |
C_Hybrid? |
C_SCS? SS/OS |
Dispersion? |
Dispersion Description |
|---|---|---|---|---|---|---|---|---|---|---|
B1LYP |
B1LYP Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
— |
— |
B1LYP-D3BJ2B |
B1LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
B1LYP-D3BJATM |
B1LYP-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
B1LYP-D3ZERO2B |
B1LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
B1LYP-D3ZEROATM |
B1LYP-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
B1PW91 |
B1PW91 Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
— |
— |
B1WC |
B1WC Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.160000 |
— |
— |
— |
— |
— |
B2GPPLYP |
B2GPPLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.650000 |
— |
0.360000 |
— |
— |
— |
B2GPPLYP-D3BJ2B |
B2GPPLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.650000 |
— |
0.360000 |
— |
Y |
|
B2GPPLYP-D3BJATM |
B2GPPLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.650000 |
— |
0.360000 |
— |
Y |
|
B2GPPLYP-D3ZERO2B |
B2GPPLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.650000 |
— |
0.360000 |
— |
Y |
|
B2GPPLYP-D3ZEROATM |
B2GPPLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.650000 |
— |
0.360000 |
— |
Y |
|
B2GPPLYP-NL |
B2GPPLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.650000 |
— |
0.360000 |
— |
— |
— |
B2PLYP |
B2PLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.530000 |
— |
0.270000 |
— |
— |
— |
B2PLYP-D3BJ2B |
B2PLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.530000 |
— |
0.270000 |
— |
Y |
|
B2PLYP-D3BJATM |
B2PLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.530000 |
— |
0.270000 |
— |
Y |
|
B2PLYP-D3MBJ2B |
B2PLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.530000 |
— |
0.270000 |
— |
Y |
|
B2PLYP-D3MBJATM |
B2PLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.530000 |
— |
0.270000 |
— |
Y |
|
B2PLYP-D3MZERO2B |
B2PLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.530000 |
— |
0.270000 |
— |
Y |
|
B2PLYP-D3MZEROATM |
B2PLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.530000 |
— |
0.270000 |
— |
Y |
|
B2PLYP-D3ZERO2B |
B2PLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.530000 |
— |
0.270000 |
— |
Y |
|
B2PLYP-D3ZEROATM |
B2PLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.530000 |
— |
0.270000 |
— |
Y |
|
B2PLYP-NL |
B2PLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.530000 |
— |
0.270000 |
— |
— |
— |
B3LYP |
B3LYP Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
— |
— |
B3LYP-D3BJ2B |
B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B3LYP-D3BJATM |
B3LYP-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B3LYP-D3MBJ2B |
B3LYP-d3mbj2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B3LYP-D3MBJATM |
B3LYP-d3mbjatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B3LYP-D3MZERO2B |
B3LYP-d3mzero2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B3LYP-D3MZEROATM |
B3LYP-d3mzeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B3LYP-D3OPATM |
B3LYP-d3opatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B3LYP-D3ZERO2B |
B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B3LYP-D3ZEROATM |
B3LYP-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B3LYP-NL |
B3LYP-nl Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
— |
— |
B3LYP5 |
B3LYP5 Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
— |
— |
B3LYPS |
B3LYPs Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.150000 |
— |
— |
— |
— |
— |
B3P86 |
B3P86 Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
— |
— |
B3P86-D3BJ2B |
B3P86-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B3P86-D3BJATM |
B3P86-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B3P86-D3ZERO2B |
B3P86-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B3P86-D3ZEROATM |
B3P86-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B3PW91 |
B3PW91 Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
— |
— |
B3PW91-D3BJ2B |
B3PW91-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B3PW91-D3BJATM |
B3PW91-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B3PW91-D3ZERO2B |
B3PW91-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B3PW91-D3ZEROATM |
B3PW91-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B3PW91-NL |
B3PW91-nl Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
— |
— |
B5050LYP |
B5050LYP Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.500000 |
— |
— |
— |
— |
— |
B86B95 |
B86B95 Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
— |
— |
B88B95 |
B88B95 Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
— |
— |
B88B95-D3BJ2B |
B88B95-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
Y |
|
B88B95-D3BJATM |
B88B95-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
Y |
|
B88B95-D3ZERO2B |
B88B95-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
Y |
|
B88B95-D3ZEROATM |
B88B95-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
Y |
|
B97-0 |
B97-0 Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.194300 |
— |
— |
— |
— |
— |
B97-1 |
B97-1 Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.210000 |
— |
— |
— |
— |
— |
B97-1-D3BJ2B |
B97-1-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.210000 |
— |
— |
— |
Y |
|
B97-1-D3BJATM |
B97-1-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.210000 |
— |
— |
— |
Y |
|
B97-1-D3ZERO2B |
B97-1-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.210000 |
— |
— |
— |
Y |
|
B97-1-D3ZEROATM |
B97-1-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.210000 |
— |
— |
— |
Y |
|
B97-1P |
B97-1p Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.150000 |
— |
— |
— |
— |
— |
B97-2 |
B97-2 Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.210000 |
— |
— |
— |
— |
— |
B97-2-D3BJ2B |
B97-2-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.210000 |
— |
— |
— |
Y |
|
B97-2-D3BJATM |
B97-2-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.210000 |
— |
— |
— |
Y |
|
B97-2-D3ZERO2B |
B97-2-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.210000 |
— |
— |
— |
Y |
|
B97-2-D3ZEROATM |
B97-2-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.210000 |
— |
— |
— |
Y |
|
B97-3 |
B97-3 Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.269288 |
— |
— |
— |
— |
— |
B97-K |
B97-K Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.420000 |
— |
— |
— |
— |
— |
BB1K |
BB1K Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.420000 |
— |
— |
— |
— |
— |
BHANDH |
BHandH Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.500000 |
— |
— |
— |
— |
— |
BHANDHLYP |
BHandHLYP Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.500000 |
— |
— |
— |
— |
— |
BMK |
BMK Hybrid Meta-GGA XC Functional for kinetics |
Y |
Y |
— |
0.420000 |
— |
— |
— |
— |
— |
BMK-D3BJ2B |
BMK Hybrid Meta-GGA XC Functional for kinetics |
Y |
Y |
— |
0.420000 |
— |
— |
— |
Y |
|
BMK-D3BJATM |
BMK Hybrid Meta-GGA XC Functional for kinetics |
Y |
Y |
— |
0.420000 |
— |
— |
— |
Y |
|
BMK-D3ZERO2B |
BMK Hybrid Meta-GGA XC Functional for kinetics |
Y |
Y |
— |
0.420000 |
— |
— |
— |
Y |
|
BMK-D3ZEROATM |
BMK Hybrid Meta-GGA XC Functional for kinetics |
Y |
Y |
— |
0.420000 |
— |
— |
— |
Y |
|
CAM-B3LYP |
CAM-B3LYP Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.330000 |
0.190000 |
— |
— |
— |
— |
— |
CAM-B3LYP-D3BJ2B |
CAM-B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.330000 |
0.190000 |
— |
— |
— |
Y |
|
CAM-B3LYP-D3BJATM |
CAM-B3LYP-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.330000 |
0.190000 |
— |
— |
— |
Y |
|
CAM-B3LYP-D3ZERO2B |
CAM-B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.330000 |
0.190000 |
— |
— |
— |
Y |
|
CAM-B3LYP-D3ZEROATM |
CAM-B3LYP-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.330000 |
0.190000 |
— |
— |
— |
Y |
|
CAM-LDA0 |
CAM-LDA0 Exchange-Correlation Functional |
— |
— |
0.333333 |
0.250000 |
— |
— |
— |
— |
— |
CAP0 |
CAP0 Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
— |
— |
CORE-DSD-BLYP |
DSD-BLYP SCS Double Hybrid XC Functional (full-core param.) |
Y |
— |
— |
0.690000 |
— |
1.000000 |
0.370000 / 0.460000 |
Y |
|
CORE-DSD-BLYP-D3BJ2B |
DSD-BLYP SCS Double Hybrid XC Functional (full-core param.) |
Y |
— |
— |
0.690000 |
— |
1.000000 |
0.370000 / 0.460000 |
Y |
|
CORE-DSD-BLYP-D3BJATM |
DSD-BLYP SCS Double Hybrid XC Functional (full-core param.) |
Y |
— |
— |
0.690000 |
— |
1.000000 |
0.370000 / 0.460000 |
Y |
|
DLDF |
Dispersionless Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.614413 |
— |
— |
— |
— |
— |
DLDF+D09 |
Dispersionless Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.614413 |
— |
— |
— |
— |
— |
DLDF+D10 |
Dispersionless Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.614413 |
— |
— |
— |
— |
— |
DSD-BLYP |
DSD-BLYP SCS Double Hybrid XC Functional (not dispersion corrected) |
Y |
— |
— |
0.750000 |
— |
1.000000 |
0.600000 / 0.460000 |
— |
— |
DSD-BLYP-D3BJ |
DSD-BLYP-D3BJ Dispersion-corrected SCS Double Hybrid XC Functional |
Y |
— |
— |
0.710000 |
— |
1.000000 |
0.400000 / 0.470000 |
Y |
|
DSD-BLYP-D3BJ2B |
DSD-BLYP SCS Double Hybrid XC Functional (not dispersion corrected) |
Y |
— |
— |
0.750000 |
— |
1.000000 |
0.600000 / 0.460000 |
Y |
|
DSD-BLYP-D3BJATM |
DSD-BLYP SCS Double Hybrid XC Functional (not dispersion corrected) |
Y |
— |
— |
0.750000 |
— |
1.000000 |
0.600000 / 0.460000 |
Y |
|
DSD-BLYP-D3ZERO2B |
DSD-BLYP SCS Double Hybrid XC Functional (not dispersion corrected) |
Y |
— |
— |
0.750000 |
— |
1.000000 |
0.600000 / 0.460000 |
Y |
|
DSD-BLYP-D3ZEROATM |
DSD-BLYP SCS Double Hybrid XC Functional (not dispersion corrected) |
Y |
— |
— |
0.750000 |
— |
1.000000 |
0.600000 / 0.460000 |
Y |
|
DSD-BLYP-NL |
DSD-BLYP-NL (D3BJ,FC parameters) VV10 SCS Double Hybrid XC Functional |
Y |
— |
— |
0.710000 |
— |
1.000000 |
0.400000 / 0.470000 |
— |
— |
DSD-PBEB95 |
DSD-PBEB95 SCS Double Hybrid Meta-GGA XC Functional (not dispersion corrected) |
Y |
Y |
— |
0.690000 |
— |
1.000000 |
0.220000 / 0.480000 |
— |
— |
DSD-PBEB95-D3BJ |
DSD-PBEB95-D3BJ Dispersion-corrected SCS Double Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.660000 |
— |
1.000000 |
0.090000 / 0.460000 |
Y |
|
DSD-PBEB95-NL |
DSD-PBEB95-NL (D3BJ parameters) VV10 SCS Double Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.660000 |
— |
1.000000 |
0.090000 / 0.460000 |
— |
— |
DSD-PBEP86 |
DSD-PBEP86 SCS Double Hybrid XC Functional (not dispersion corrected) |
Y |
— |
— |
0.720000 |
— |
1.000000 |
0.360000 / 0.510000 |
— |
— |
DSD-PBEP86-D3BJ |
DSD-PBEP86-D3BJ Dispersion-corrected SCS Double Hybrid XC Functional |
Y |
— |
— |
0.690000 |
— |
1.000000 |
0.220000 / 0.520000 |
Y |
|
DSD-PBEP86-NL |
DSD-PBEP86-NL (D3BJ parameters) VV10 SCS Double Hybrid XC Functional |
Y |
— |
— |
0.690000 |
— |
1.000000 |
0.220000 / 0.520000 |
— |
— |
DSD-PBEPBE |
DSD-PBEPBE SCS Double Hybrid XC Functional (not dispersion corrected) |
Y |
— |
— |
0.720000 |
— |
1.000000 |
0.310000 / 0.540000 |
— |
— |
DSD-PBEPBE-D3BJ |
DSD-PBEPBE-D3BJ Dispersion-corrected SCS Double Hybrid XC Functional |
Y |
— |
— |
0.680000 |
— |
1.000000 |
0.130000 / 0.550000 |
Y |
|
DSD-PBEPBE-NL |
DSD-PBEPBE-NL (D3BJ parameters) VV10 SCS Double Hybrid XC Functional |
Y |
— |
— |
0.680000 |
— |
1.000000 |
0.130000 / 0.550000 |
— |
— |
EDF2 |
EDF2 Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.169500 |
— |
— |
— |
— |
— |
HF |
Hartree–Fock theory |
— |
— |
— |
1.000000 |
— |
— |
— |
— |
— |
HF+D |
— |
— |
— |
1.000000 |
— |
— |
— |
— |
— |
|
HF-D3BJ2B |
Hartree–Fock theory |
— |
— |
— |
1.000000 |
— |
— |
— |
Y |
|
HF-D3BJATM |
Hartree–Fock theory |
— |
— |
— |
1.000000 |
— |
— |
— |
Y |
|
HF-D3MBJ2B |
Hartree–Fock theory |
— |
— |
— |
1.000000 |
— |
— |
— |
Y |
|
HF-D3MBJATM |
Hartree–Fock theory |
— |
— |
— |
1.000000 |
— |
— |
— |
Y |
|
HF-D3MZERO2B |
Hartree–Fock theory |
— |
— |
— |
1.000000 |
— |
— |
— |
Y |
|
HF-D3MZEROATM |
Hartree–Fock theory |
— |
— |
— |
1.000000 |
— |
— |
— |
Y |
|
HF-D3ZERO2B |
Hartree–Fock theory |
— |
— |
— |
1.000000 |
— |
— |
— |
Y |
|
HF-D3ZEROATM |
Hartree–Fock theory |
— |
— |
— |
1.000000 |
— |
— |
— |
Y |
|
HF-NL |
Hartree–Fock theory |
Y |
— |
— |
1.000000 |
— |
— |
— |
— |
— |
HF3C |
Hartree Fock based 3C composite method with minimal basis set, gCP and D3(BJ) |
— |
— |
— |
1.000000 |
— |
— |
— |
— |
— |
HJS-B88 |
HJS-B88 Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.110000 |
0.250000 |
— |
— |
— |
— |
— |
HJS-B97X |
HJS-B97X Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.110000 |
0.250000 |
— |
— |
— |
— |
— |
HJS-PBE |
HJS-PBE Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.110000 |
0.250000 |
— |
— |
— |
— |
— |
HJS-PBE-SOL |
HJS-PBE-SOL Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.110000 |
0.250000 |
— |
— |
— |
— |
— |
HPBEINT |
HPBEINT Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.166667 |
— |
— |
— |
— |
— |
HSE03 |
HSE03 Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.106066 |
0.250000 |
— |
— |
— |
— |
— |
HSE03-D3BJ2B |
HSE03-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.106066 |
0.250000 |
— |
— |
— |
Y |
|
HSE03-D3BJATM |
HSE03-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.106066 |
0.250000 |
— |
— |
— |
Y |
|
HSE03-D3ZERO2B |
HSE03-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.106066 |
0.250000 |
— |
— |
— |
Y |
|
HSE03-D3ZEROATM |
HSE03-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.106066 |
0.250000 |
— |
— |
— |
Y |
|
HSE06 |
HSE06 Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.110000 |
0.250000 |
— |
— |
— |
— |
— |
HSE06-D3BJ2B |
HSE06-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
HSE06-D3BJATM |
HSE06-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
HSE06-D3ZERO2B |
HSE06-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
HSE06-D3ZEROATM |
HSE06-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
KMLYP |
KMLYP Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.557000 |
— |
— |
— |
— |
— |
LDA0 |
LDA0 Exchange-Correlation Functional |
— |
— |
— |
0.250000 |
— |
— |
— |
— |
— |
LRC-WPBEH |
LRC-wPBEh Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.200000 |
0.200000 |
— |
— |
— |
— |
— |
M05 |
M05 Meta-GGA XC Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
— |
— |
M05-2X |
Heavily Parameterized Hybrid M05-2X Meta-GGA XC Functional |
Y |
Y |
— |
0.560000 |
— |
— |
— |
— |
— |
M05-2X-D3ZERO2B |
Heavily Parameterized Hybrid M05-2X Meta-GGA XC Functional |
Y |
Y |
— |
0.560000 |
— |
— |
— |
Y |
|
M05-2X-D3ZEROATM |
Heavily Parameterized Hybrid M05-2X Meta-GGA XC Functional |
Y |
Y |
— |
0.560000 |
— |
— |
— |
Y |
|
M05-D3ZERO2B |
M05 Meta-GGA XC Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
Y |
|
M05-D3ZEROATM |
M05 Meta-GGA XC Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
Y |
|
M06 |
M06 Meta-GGA XC Functional |
Y |
Y |
— |
0.270000 |
— |
— |
— |
— |
— |
M06-2X |
Hybrid M06-2X Meta-GGA XC Functional |
Y |
Y |
— |
0.540000 |
— |
— |
— |
— |
— |
M06-2X-D3ZERO2B |
Hybrid M06-2X Meta-GGA XC Functional |
Y |
Y |
— |
0.540000 |
— |
— |
— |
Y |
|
M06-2X-D3ZEROATM |
Hybrid M06-2X Meta-GGA XC Functional |
Y |
Y |
— |
0.540000 |
— |
— |
— |
Y |
|
M06-D3ZERO2B |
M06 Meta-GGA XC Functional |
Y |
Y |
— |
0.270000 |
— |
— |
— |
Y |
|
M06-D3ZEROATM |
M06 Meta-GGA XC Functional |
Y |
Y |
— |
0.270000 |
— |
— |
— |
Y |
|
M06-HF |
Minnesota M06-HF Hybrid XC Functional |
Y |
Y |
— |
1.000000 |
— |
— |
— |
— |
— |
M06-HF-D3ZERO2B |
Minnesota M06-HF Hybrid XC Functional |
Y |
Y |
— |
1.000000 |
— |
— |
— |
Y |
|
M06-HF-D3ZEROATM |
Minnesota M06-HF Hybrid XC Functional |
Y |
Y |
— |
1.000000 |
— |
— |
— |
Y |
|
M08-HX |
Minnesota M08-HX Hybrid XC Functional |
Y |
Y |
— |
0.522300 |
— |
— |
— |
— |
— |
M08-HX-D3ZERO2B |
Minnesota M08-HX Hybrid XC Functional |
Y |
Y |
— |
0.522300 |
— |
— |
— |
Y |
|
M08-HX-D3ZEROATM |
Minnesota M08-HX Hybrid XC Functional |
Y |
Y |
— |
0.522300 |
— |
— |
— |
Y |
|
M08-SO |
Minnesota M08-SO Hybrid XC Functional |
Y |
Y |
— |
0.567900 |
— |
— |
— |
— |
— |
M11 |
M11 Meta-GGA XC Functional |
Y |
Y |
0.250000 |
0.428000 |
— |
— |
— |
— |
— |
M11-D3BJ2B |
M11 Meta-GGA XC Functional |
Y |
Y |
0.250000 |
0.428000 |
— |
— |
— |
Y |
|
M11-D3BJATM |
M11 Meta-GGA XC Functional |
Y |
Y |
0.250000 |
0.428000 |
— |
— |
— |
Y |
|
M11-D3ZERO2B |
M11 Meta-GGA XC Functional |
Y |
Y |
0.250000 |
0.428000 |
— |
— |
— |
Y |
|
M11-D3ZEROATM |
M11 Meta-GGA XC Functional |
Y |
Y |
0.250000 |
0.428000 |
— |
— |
— |
Y |
|
MB3LYP-RC04 |
MB3LYP-RC04 Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
— |
— |
MGGA_MS2H |
MGGA_MS2h Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.090000 |
— |
— |
— |
— |
— |
MGGA_MS2H-D3OPATM |
MGGA_MS2h Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.090000 |
— |
— |
— |
Y |
|
MGGA_MVSH |
MGGA_MV2h Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.250000 |
— |
— |
— |
— |
— |
MN12-SX |
MN12-SX Meta-GGA Hybrid Screened Exchange-Correlation Functional |
Y |
Y |
0.110000 |
0.250000 |
— |
— |
— |
— |
— |
MN12-SX-D3BJ2B |
MN12-SX Meta-GGA Hybrid Screened Exchange-Correlation Functional |
Y |
Y |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
MN12-SX-D3BJATM |
MN12-SX Meta-GGA Hybrid Screened Exchange-Correlation Functional |
Y |
Y |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
MN12-SX-D3ZERO2B |
MN12-SX Meta-GGA Hybrid Screened Exchange-Correlation Functional |
Y |
Y |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
MN12-SX-D3ZEROATM |
MN12-SX Meta-GGA Hybrid Screened Exchange-Correlation Functional |
Y |
Y |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
MN15 |
MN15 Hybrid Meta-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.440000 |
— |
— |
— |
— |
— |
MN15-D3BJ2B |
MN15 Hybrid Meta-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.440000 |
— |
— |
— |
Y |
|
MN15-D3BJATM |
MN15 Hybrid Meta-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.440000 |
— |
— |
— |
Y |
|
MP2D |
2nd-order MP perturbation theory plus dispersion |
— |
— |
— |
1.000000 |
— |
1.000000 |
— |
— |
— |
MP2MP2 |
2nd-order MP perturbation theory |
— |
— |
— |
1.000000 |
— |
1.000000 |
— |
— |
— |
MPW1B95 |
mPW1B95 Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.310000 |
— |
— |
— |
— |
— |
MPW1B95-D3BJ2B |
mPW1B95-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.310000 |
— |
— |
— |
Y |
|
MPW1B95-D3BJATM |
mPW1B95-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.310000 |
— |
— |
— |
Y |
|
MPW1B95-D3ZERO2B |
mPW1B95-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.310000 |
— |
— |
— |
Y |
|
MPW1B95-D3ZEROATM |
mPW1B95-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.310000 |
— |
— |
— |
Y |
|
MPW1K |
mPW1K Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.428000 |
— |
— |
— |
— |
— |
MPW1LYP |
mPW1LYP Hybrid GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
— |
— |
MPW1LYP-D3ZERO2B |
mPW1LYP Hybrid GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
MPW1LYP-D3ZEROATM |
mPW1LYP Hybrid GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
MPW1PBE |
mPW1PBE Hybrid GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
— |
— |
MPW1PW |
mPW1PW Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
— |
— |
MPW1PW-D3BJ2B |
mPW1PW-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
MPW1PW-D3BJATM |
mPW1PW-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
MPW1PW-D3ZERO2B |
mPW1PW-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
MPW1PW-D3ZEROATM |
mPW1PW-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
MPW3LYP |
mPW3LYP Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.218000 |
— |
— |
— |
— |
— |
MPW3PW |
mPW3PW Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
— |
— |
MPWB1K |
mPWB1K Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.440000 |
— |
— |
— |
— |
— |
MPWB1K-D3BJ2B |
mPWB1K-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.440000 |
— |
— |
— |
Y |
|
MPWB1K-D3BJATM |
mPWB1K-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.440000 |
— |
— |
— |
Y |
|
MPWB1K-D3ZERO2B |
mPWB1K-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.440000 |
— |
— |
— |
Y |
|
MPWB1K-D3ZEROATM |
mPWB1K-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.440000 |
— |
— |
— |
Y |
|
MPWLYP1M |
mPWLYP1M Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.050000 |
— |
— |
— |
— |
— |
N12-SX |
N12-SX Hybrid nonseparable GGA Exchange-Correlation Functional |
Y |
— |
0.110000 |
0.250000 |
— |
— |
— |
— |
— |
N12-SX-D3BJ2B |
N12-SX Hybrid nonseparable GGA Exchange-Correlation Functional |
Y |
— |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
N12-SX-D3BJATM |
N12-SX Hybrid nonseparable GGA Exchange-Correlation Functional |
Y |
— |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
N12-SX-D3ZERO2B |
N12-SX Hybrid nonseparable GGA Exchange-Correlation Functional |
Y |
— |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
N12-SX-D3ZEROATM |
N12-SX Hybrid nonseparable GGA Exchange-Correlation Functional |
Y |
— |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
O3LYP |
O3LYP Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.116100 |
— |
— |
— |
— |
— |
O3LYP-D3BJ2B |
O3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.116100 |
— |
— |
— |
Y |
|
O3LYP-D3BJATM |
O3LYP-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.116100 |
— |
— |
— |
Y |
|
O3LYP-D3ZERO2B |
O3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.116100 |
— |
— |
— |
Y |
|
O3LYP-D3ZEROATM |
O3LYP-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.116100 |
— |
— |
— |
Y |
|
PBE0 |
PBE0 Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
— |
— |
PBE0-13 |
PBE0-13 Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.333333 |
— |
— |
— |
— |
— |
PBE0-2 |
PBE0-2 Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.793701 |
— |
0.500000 |
— |
— |
— |
PBE0-D3BJ2B |
PBE0-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
PBE0-D3BJATM |
PBE0-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
PBE0-D3MBJ2B |
PBE0-d3mbj2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
PBE0-D3MBJATM |
PBE0-d3mbjatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
PBE0-D3MZERO2B |
PBE0-d3mzero2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
PBE0-D3MZEROATM |
PBE0-d3mzeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
PBE0-D3OPATM |
PBE0-d3opatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
PBE0-D3ZERO2B |
PBE0-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
PBE0-D3ZEROATM |
PBE0-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
PBE0-DH |
PBE0-DH Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.500000 |
— |
0.125000 |
— |
Y |
|
PBE0-DH-D3BJ2B |
PBE0-DH Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.500000 |
— |
0.125000 |
— |
Y |
|
PBE0-DH-D3BJATM |
PBE0-DH Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.500000 |
— |
0.125000 |
— |
Y |
|
PBE0-DH-D3ZERO2B |
PBE0-DH Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.500000 |
— |
0.125000 |
— |
Y |
|
PBE0-DH-D3ZEROATM |
PBE0-DH Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.500000 |
— |
0.125000 |
— |
Y |
|
PBE0-NL |
PBE0-nl Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
— |
— |
PBE50 |
PBE50 Hybrid GGA Exchange-Correlation Functional |
Y |
— |
— |
0.500000 |
— |
— |
— |
— |
— |
PBEH3C |
PBE Hybrid based 3C composite method with a small basis set, gCP and D3(BJ) |
Y |
— |
— |
0.420000 |
— |
— |
— |
— |
— |
PTPSS |
PTPSS SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.375000 |
— |
— |
PTPSS-D3BJ2B |
PTPSS SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.375000 |
Y |
|
PTPSS-D3BJATM |
PTPSS SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.375000 |
Y |
|
PTPSS-D3ZERO2B |
PTPSS SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.375000 |
Y |
|
PTPSS-D3ZEROATM |
PTPSS SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.375000 |
Y |
|
PW6B95 |
PW6B95 Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
— |
— |
PW6B95-D3BJ2B |
PW6B95 Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
Y |
|
PW6B95-D3BJATM |
PW6B95 Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
Y |
|
PW6B95-D3ZERO2B |
PW6B95 Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
Y |
|
PW6B95-D3ZEROATM |
PW6B95 Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
Y |
|
PW86B95 |
PW86B95 Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.290000 |
— |
— |
— |
— |
— |
PWB6K |
PWB6K Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.460000 |
— |
— |
— |
— |
— |
PWB6K-D3BJ2B |
PWB6K-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.460000 |
— |
— |
— |
Y |
|
PWB6K-D3BJATM |
PWB6K-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.460000 |
— |
— |
— |
Y |
|
PWB6K-D3ZERO2B |
PWB6K-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.460000 |
— |
— |
— |
Y |
|
PWB6K-D3ZEROATM |
PWB6K-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.460000 |
— |
— |
— |
Y |
|
PWPB95 |
PWPB95 SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.269000 |
— |
— |
PWPB95-D3BJ2B |
PWPB95 SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.269000 |
Y |
|
PWPB95-D3BJATM |
PWPB95 SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.269000 |
Y |
|
PWPB95-D3ZERO2B |
PWPB95 SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.269000 |
Y |
|
PWPB95-D3ZEROATM |
PWPB95 SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.269000 |
Y |
|
PWPB95-NL |
PWPB95 SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.269000 |
— |
— |
REVB3LYP |
revB3LYP Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
— |
— |
REVPBE0 |
revPBE0 Hybrid GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
— |
— |
REVPBE0-D3BJ2B |
revPBE0 Hybrid GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
REVPBE0-D3BJATM |
revPBE0 Hybrid GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
REVPBE0-D3OPATM |
revPBE0 Hybrid GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
REVPBE0-D3ZERO2B |
revPBE0 Hybrid GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
REVPBE0-D3ZEROATM |
revPBE0 Hybrid GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
REVPBE0-NL |
revPBE0 Hybrid GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
— |
— |
REVSCAN0 |
Revised SCAN0 Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.250000 |
— |
— |
— |
— |
— |
REVTPSSH |
revTPSSh Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.100000 |
— |
— |
— |
— |
— |
REVTPSSH-D3BJ2B |
revTPSSh-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.100000 |
— |
— |
— |
Y |
|
REVTPSSH-D3BJATM |
revTPSSh-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.100000 |
— |
— |
— |
Y |
|
REVTPSSH-D3OPATM |
revTPSSh-d3opatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.100000 |
— |
— |
— |
Y |
|
REVTPSSH-D3ZERO2B |
revTPSSh-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.100000 |
— |
— |
— |
Y |
|
REVTPSSH-D3ZEROATM |
revTPSSh-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.100000 |
— |
— |
— |
Y |
|
SB98-1A |
SB98-1a Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.229015 |
— |
— |
— |
— |
— |
SB98-1B |
SB98-1b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.199352 |
— |
— |
— |
— |
— |
SB98-1C |
SB98-1c Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.192416 |
— |
— |
— |
— |
— |
SB98-2A |
SB98-2a Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.232055 |
— |
— |
— |
— |
— |
SB98-2B |
SB98-2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.237978 |
— |
— |
— |
— |
— |
SB98-2C |
SB98-2c Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.219847 |
— |
— |
— |
— |
— |
SCAN0 |
SCAN0 Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.250000 |
— |
— |
— |
— |
— |
SOGGA11-X |
SOGGA11-X Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.401500 |
— |
— |
— |
— |
— |
SOGGA11-X-D3BJ2B |
SOGGA11-X Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.401500 |
— |
— |
— |
Y |
|
SOGGA11-X-D3BJATM |
SOGGA11-X Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.401500 |
— |
— |
— |
Y |
|
SOGGA11-X-D3ZERO2B |
SOGGA11-X Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.401500 |
— |
— |
— |
Y |
|
SOGGA11-X-D3ZEROATM |
SOGGA11-X Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.401500 |
— |
— |
— |
Y |
|
T-HCTHH |
Hybrid Tau HCTH Meta-GGA XC Functional |
Y |
Y |
— |
0.150000 |
— |
— |
— |
— |
— |
TPSSH |
TPSSh Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.100000 |
— |
— |
— |
— |
— |
TPSSH-D3BJ2B |
TPSSh-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.100000 |
— |
— |
— |
Y |
|
TPSSH-D3BJATM |
TPSSh-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.100000 |
— |
— |
— |
Y |
|
TPSSH-D3OPATM |
TPSSh-d3opatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.100000 |
— |
— |
— |
Y |
|
TPSSH-D3ZERO2B |
TPSSh-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.100000 |
— |
— |
— |
Y |
|
TPSSH-D3ZEROATM |
TPSSh-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.100000 |
— |
— |
— |
Y |
|
TPSSH-NL |
TPSSh-nl Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.100000 |
— |
— |
— |
— |
— |
TUNED-CAM-B3LYP |
TUNED-CAM-B3LYP Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.150000 |
0.079900 |
— |
— |
— |
— |
— |
WB97M-D3BJ |
wB97M-V with D3(BJ) instead of VV10 dispersion |
Y |
Y |
0.300000 |
0.150000 |
— |
— |
— |
Y |
|
WB97M-V |
wB97M-V Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
0.300000 |
0.150000 |
— |
— |
— |
— |
— |
WB97X |
wB97X Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.300000 |
0.157706 |
— |
— |
— |
— |
— |
WB97X-D |
wB97X-D Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.200000 |
0.222036 |
— |
— |
— |
Y |
|
WB97X-D3 |
wB97X-D3 Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.250000 |
0.195728 |
— |
— |
— |
Y |
|
WB97X-D3BJ |
wB97X-V with D3(BJ) instead of VV10 dispersion |
Y |
— |
0.300000 |
0.167000 |
— |
— |
— |
Y |
|
WB97X-D3BJATM |
wB97X-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.300000 |
0.157706 |
— |
— |
— |
Y |
|
WB97X-D3ZERO2B |
wB97X-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.300000 |
0.157706 |
— |
— |
— |
Y |
|
WB97X-D3ZEROATM |
wB97X-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.300000 |
0.157706 |
— |
— |
— |
Y |
|
WB97X-V |
wB97X-V Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.300000 |
0.167000 |
— |
— |
— |
— |
— |
WPBE0 |
PBE0 SR-XC Functional (HJS Model) |
Y |
— |
0.300000 |
0.250000 |
— |
— |
— |
— |
— |
X1B95 |
X1B95 Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.300000 |
— |
— |
— |
— |
— |
X3LYP |
X3LYP Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.218000 |
— |
— |
— |
— |
— |
X3LYP-D3BJ2B |
X3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.218000 |
— |
— |
— |
Y |
|
X3LYP-D3BJATM |
X3LYP-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.218000 |
— |
— |
— |
Y |
|
X3LYP-D3ZERO2B |
X3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.218000 |
— |
— |
— |
Y |
|
X3LYP-D3ZEROATM |
X3LYP-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.218000 |
— |
— |
— |
Y |
|
XB1K |
XB1K Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.430000 |
— |
— |
— |
— |
— |
Double-Hybrid¶
Name |
Description |
GGA? |
Meta? |
X_LRC? |
X_Hybrid? |
C_LRC? |
C_Hybrid? |
C_SCS? SS/OS |
Dispersion? |
Dispersion Description |
|---|---|---|---|---|---|---|---|---|---|---|
B2GPPLYP |
B2GPPLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.650000 |
— |
0.360000 |
— |
— |
— |
B2GPPLYP-D3BJ2B |
B2GPPLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.650000 |
— |
0.360000 |
— |
Y |
|
B2GPPLYP-D3BJATM |
B2GPPLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.650000 |
— |
0.360000 |
— |
Y |
|
B2GPPLYP-D3ZERO2B |
B2GPPLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.650000 |
— |
0.360000 |
— |
Y |
|
B2GPPLYP-D3ZEROATM |
B2GPPLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.650000 |
— |
0.360000 |
— |
Y |
|
B2GPPLYP-NL |
B2GPPLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.650000 |
— |
0.360000 |
— |
— |
— |
B2PLYP |
B2PLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.530000 |
— |
0.270000 |
— |
— |
— |
B2PLYP-D3BJ2B |
B2PLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.530000 |
— |
0.270000 |
— |
Y |
|
B2PLYP-D3BJATM |
B2PLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.530000 |
— |
0.270000 |
— |
Y |
|
B2PLYP-D3MBJ2B |
B2PLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.530000 |
— |
0.270000 |
— |
Y |
|
B2PLYP-D3MBJATM |
B2PLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.530000 |
— |
0.270000 |
— |
Y |
|
B2PLYP-D3MZERO2B |
B2PLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.530000 |
— |
0.270000 |
— |
Y |
|
B2PLYP-D3MZEROATM |
B2PLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.530000 |
— |
0.270000 |
— |
Y |
|
B2PLYP-D3ZERO2B |
B2PLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.530000 |
— |
0.270000 |
— |
Y |
|
B2PLYP-D3ZEROATM |
B2PLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.530000 |
— |
0.270000 |
— |
Y |
|
B2PLYP-NL |
B2PLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.530000 |
— |
0.270000 |
— |
— |
— |
CORE-DSD-BLYP |
DSD-BLYP SCS Double Hybrid XC Functional (full-core param.) |
Y |
— |
— |
0.690000 |
— |
1.000000 |
0.370000 / 0.460000 |
Y |
|
CORE-DSD-BLYP-D3BJ2B |
DSD-BLYP SCS Double Hybrid XC Functional (full-core param.) |
Y |
— |
— |
0.690000 |
— |
1.000000 |
0.370000 / 0.460000 |
Y |
|
CORE-DSD-BLYP-D3BJATM |
DSD-BLYP SCS Double Hybrid XC Functional (full-core param.) |
Y |
— |
— |
0.690000 |
— |
1.000000 |
0.370000 / 0.460000 |
Y |
|
DSD-BLYP |
DSD-BLYP SCS Double Hybrid XC Functional (not dispersion corrected) |
Y |
— |
— |
0.750000 |
— |
1.000000 |
0.600000 / 0.460000 |
— |
— |
DSD-BLYP-D3BJ |
DSD-BLYP-D3BJ Dispersion-corrected SCS Double Hybrid XC Functional |
Y |
— |
— |
0.710000 |
— |
1.000000 |
0.400000 / 0.470000 |
Y |
|
DSD-BLYP-D3BJ2B |
DSD-BLYP SCS Double Hybrid XC Functional (not dispersion corrected) |
Y |
— |
— |
0.750000 |
— |
1.000000 |
0.600000 / 0.460000 |
Y |
|
DSD-BLYP-D3BJATM |
DSD-BLYP SCS Double Hybrid XC Functional (not dispersion corrected) |
Y |
— |
— |
0.750000 |
— |
1.000000 |
0.600000 / 0.460000 |
Y |
|
DSD-BLYP-D3ZERO2B |
DSD-BLYP SCS Double Hybrid XC Functional (not dispersion corrected) |
Y |
— |
— |
0.750000 |
— |
1.000000 |
0.600000 / 0.460000 |
Y |
|
DSD-BLYP-D3ZEROATM |
DSD-BLYP SCS Double Hybrid XC Functional (not dispersion corrected) |
Y |
— |
— |
0.750000 |
— |
1.000000 |
0.600000 / 0.460000 |
Y |
|
DSD-BLYP-NL |
DSD-BLYP-NL (D3BJ,FC parameters) VV10 SCS Double Hybrid XC Functional |
Y |
— |
— |
0.710000 |
— |
1.000000 |
0.400000 / 0.470000 |
— |
— |
DSD-PBEB95 |
DSD-PBEB95 SCS Double Hybrid Meta-GGA XC Functional (not dispersion corrected) |
Y |
Y |
— |
0.690000 |
— |
1.000000 |
0.220000 / 0.480000 |
— |
— |
DSD-PBEB95-D3BJ |
DSD-PBEB95-D3BJ Dispersion-corrected SCS Double Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.660000 |
— |
1.000000 |
0.090000 / 0.460000 |
Y |
|
DSD-PBEB95-NL |
DSD-PBEB95-NL (D3BJ parameters) VV10 SCS Double Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.660000 |
— |
1.000000 |
0.090000 / 0.460000 |
— |
— |
DSD-PBEP86 |
DSD-PBEP86 SCS Double Hybrid XC Functional (not dispersion corrected) |
Y |
— |
— |
0.720000 |
— |
1.000000 |
0.360000 / 0.510000 |
— |
— |
DSD-PBEP86-D3BJ |
DSD-PBEP86-D3BJ Dispersion-corrected SCS Double Hybrid XC Functional |
Y |
— |
— |
0.690000 |
— |
1.000000 |
0.220000 / 0.520000 |
Y |
|
DSD-PBEP86-NL |
DSD-PBEP86-NL (D3BJ parameters) VV10 SCS Double Hybrid XC Functional |
Y |
— |
— |
0.690000 |
— |
1.000000 |
0.220000 / 0.520000 |
— |
— |
DSD-PBEPBE |
DSD-PBEPBE SCS Double Hybrid XC Functional (not dispersion corrected) |
Y |
— |
— |
0.720000 |
— |
1.000000 |
0.310000 / 0.540000 |
— |
— |
DSD-PBEPBE-D3BJ |
DSD-PBEPBE-D3BJ Dispersion-corrected SCS Double Hybrid XC Functional |
Y |
— |
— |
0.680000 |
— |
1.000000 |
0.130000 / 0.550000 |
Y |
|
DSD-PBEPBE-NL |
DSD-PBEPBE-NL (D3BJ parameters) VV10 SCS Double Hybrid XC Functional |
Y |
— |
— |
0.680000 |
— |
1.000000 |
0.130000 / 0.550000 |
— |
— |
MP2D |
2nd-order MP perturbation theory plus dispersion |
— |
— |
— |
1.000000 |
— |
1.000000 |
— |
— |
— |
MP2MP2 |
2nd-order MP perturbation theory |
— |
— |
— |
1.000000 |
— |
1.000000 |
— |
— |
— |
PBE0-2 |
PBE0-2 Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.793701 |
— |
0.500000 |
— |
— |
— |
PBE0-DH |
PBE0-DH Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.500000 |
— |
0.125000 |
— |
Y |
|
PBE0-DH-D3BJ2B |
PBE0-DH Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.500000 |
— |
0.125000 |
— |
Y |
|
PBE0-DH-D3BJATM |
PBE0-DH Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.500000 |
— |
0.125000 |
— |
Y |
|
PBE0-DH-D3ZERO2B |
PBE0-DH Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.500000 |
— |
0.125000 |
— |
Y |
|
PBE0-DH-D3ZEROATM |
PBE0-DH Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.500000 |
— |
0.125000 |
— |
Y |
|
PTPSS |
PTPSS SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.375000 |
— |
— |
PTPSS-D3BJ2B |
PTPSS SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.375000 |
Y |
|
PTPSS-D3BJATM |
PTPSS SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.375000 |
Y |
|
PTPSS-D3ZERO2B |
PTPSS SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.375000 |
Y |
|
PTPSS-D3ZEROATM |
PTPSS SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.375000 |
Y |
|
PWPB95 |
PWPB95 SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.269000 |
— |
— |
PWPB95-D3BJ2B |
PWPB95 SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.269000 |
Y |
|
PWPB95-D3BJATM |
PWPB95 SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.269000 |
Y |
|
PWPB95-D3ZERO2B |
PWPB95 SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.269000 |
Y |
|
PWPB95-D3ZEROATM |
PWPB95 SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.269000 |
Y |
|
PWPB95-NL |
PWPB95 SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.269000 |
— |
— |
SCS Double-Hybrid¶
Dispersion-Corrected¶
Name |
Description |
GGA? |
Meta? |
X_LRC? |
X_Hybrid? |
C_LRC? |
C_Hybrid? |
C_SCS? SS/OS |
Dispersion? |
Dispersion Description |
|---|---|---|---|---|---|---|---|---|---|---|
B1LYP-D3BJ2B |
B1LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
B1LYP-D3BJATM |
B1LYP-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
B1LYP-D3ZERO2B |
B1LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
B1LYP-D3ZEROATM |
B1LYP-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
B2GPPLYP-D3BJ2B |
B2GPPLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.650000 |
— |
0.360000 |
— |
Y |
|
B2GPPLYP-D3BJATM |
B2GPPLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.650000 |
— |
0.360000 |
— |
Y |
|
B2GPPLYP-D3ZERO2B |
B2GPPLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.650000 |
— |
0.360000 |
— |
Y |
|
B2GPPLYP-D3ZEROATM |
B2GPPLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.650000 |
— |
0.360000 |
— |
Y |
|
B2PLYP-D3BJ2B |
B2PLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.530000 |
— |
0.270000 |
— |
Y |
|
B2PLYP-D3BJATM |
B2PLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.530000 |
— |
0.270000 |
— |
Y |
|
B2PLYP-D3MBJ2B |
B2PLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.530000 |
— |
0.270000 |
— |
Y |
|
B2PLYP-D3MBJATM |
B2PLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.530000 |
— |
0.270000 |
— |
Y |
|
B2PLYP-D3MZERO2B |
B2PLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.530000 |
— |
0.270000 |
— |
Y |
|
B2PLYP-D3MZEROATM |
B2PLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.530000 |
— |
0.270000 |
— |
Y |
|
B2PLYP-D3ZERO2B |
B2PLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.530000 |
— |
0.270000 |
— |
Y |
|
B2PLYP-D3ZEROATM |
B2PLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.530000 |
— |
0.270000 |
— |
Y |
|
B3LYP-D3BJ2B |
B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B3LYP-D3BJATM |
B3LYP-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B3LYP-D3MBJ2B |
B3LYP-d3mbj2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B3LYP-D3MBJATM |
B3LYP-d3mbjatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B3LYP-D3MZERO2B |
B3LYP-d3mzero2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B3LYP-D3MZEROATM |
B3LYP-d3mzeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B3LYP-D3OPATM |
B3LYP-d3opatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B3LYP-D3ZERO2B |
B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B3LYP-D3ZEROATM |
B3LYP-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B3P86-D3BJ2B |
B3P86-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B3P86-D3BJATM |
B3P86-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B3P86-D3ZERO2B |
B3P86-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B3P86-D3ZEROATM |
B3P86-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B3PW91-D3BJ2B |
B3PW91-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B3PW91-D3BJATM |
B3PW91-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B3PW91-D3ZERO2B |
B3PW91-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B3PW91-D3ZEROATM |
B3PW91-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B88B95-D3BJ2B |
B88B95-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
Y |
|
B88B95-D3BJATM |
B88B95-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
Y |
|
B88B95-D3ZERO2B |
B88B95-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
Y |
|
B88B95-D3ZEROATM |
B88B95-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
Y |
|
B97-1-D3BJ2B |
B97-1-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.210000 |
— |
— |
— |
Y |
|
B97-1-D3BJATM |
B97-1-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.210000 |
— |
— |
— |
Y |
|
B97-1-D3ZERO2B |
B97-1-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.210000 |
— |
— |
— |
Y |
|
B97-1-D3ZEROATM |
B97-1-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.210000 |
— |
— |
— |
Y |
|
B97-2-D3BJ2B |
B97-2-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.210000 |
— |
— |
— |
Y |
|
B97-2-D3BJATM |
B97-2-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.210000 |
— |
— |
— |
Y |
|
B97-2-D3ZERO2B |
B97-2-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.210000 |
— |
— |
— |
Y |
|
B97-2-D3ZEROATM |
B97-2-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.210000 |
— |
— |
— |
Y |
|
B97-D |
B97-D GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
B97-D3BJ |
B97-D3BJ GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
B97-D3MBJ |
B97-D3MBJ GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
B97M-D3BJ |
B97M-V with D3(BJ) instead of VV10 dispersion |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
BLYP-D3BJ2B |
BLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BLYP-D3BJATM |
BLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BLYP-D3MBJ2B |
BLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BLYP-D3MBJATM |
BLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BLYP-D3MZERO2B |
BLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BLYP-D3MZEROATM |
BLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BLYP-D3OPATM |
BLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BLYP-D3ZERO2B |
BLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BLYP-D3ZEROATM |
BLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BMK-D3BJ2B |
BMK Hybrid Meta-GGA XC Functional for kinetics |
Y |
Y |
— |
0.420000 |
— |
— |
— |
Y |
|
BMK-D3BJATM |
BMK Hybrid Meta-GGA XC Functional for kinetics |
Y |
Y |
— |
0.420000 |
— |
— |
— |
Y |
|
BMK-D3ZERO2B |
BMK Hybrid Meta-GGA XC Functional for kinetics |
Y |
Y |
— |
0.420000 |
— |
— |
— |
Y |
|
BMK-D3ZEROATM |
BMK Hybrid Meta-GGA XC Functional for kinetics |
Y |
Y |
— |
0.420000 |
— |
— |
— |
Y |
|
BOP-D3BJ2B |
BOP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BOP-D3BJATM |
BOP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BOP-D3ZERO2B |
BOP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BOP-D3ZEROATM |
BOP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BP86-D3BJ2B |
BP86 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BP86-D3BJATM |
BP86 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BP86-D3MBJ2B |
BP86 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BP86-D3MBJATM |
BP86 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BP86-D3MZERO2B |
BP86 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BP86-D3MZEROATM |
BP86 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BP86-D3ZERO2B |
BP86 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BP86-D3ZEROATM |
BP86 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
CAM-B3LYP-D3BJ2B |
CAM-B3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.330000 |
0.190000 |
— |
— |
— |
Y |
|
CAM-B3LYP-D3BJATM |
CAM-B3LYP-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.330000 |
0.190000 |
— |
— |
— |
Y |
|
CAM-B3LYP-D3ZERO2B |
CAM-B3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.330000 |
0.190000 |
— |
— |
— |
Y |
|
CAM-B3LYP-D3ZEROATM |
CAM-B3LYP-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.330000 |
0.190000 |
— |
— |
— |
Y |
|
CORE-DSD-BLYP |
DSD-BLYP SCS Double Hybrid XC Functional (full-core param.) |
Y |
— |
— |
0.690000 |
— |
1.000000 |
0.370000 / 0.460000 |
Y |
|
CORE-DSD-BLYP-D3BJ2B |
DSD-BLYP SCS Double Hybrid XC Functional (full-core param.) |
Y |
— |
— |
0.690000 |
— |
1.000000 |
0.370000 / 0.460000 |
Y |
|
CORE-DSD-BLYP-D3BJATM |
DSD-BLYP SCS Double Hybrid XC Functional (full-core param.) |
Y |
— |
— |
0.690000 |
— |
1.000000 |
0.370000 / 0.460000 |
Y |
|
DSD-BLYP-D3BJ |
DSD-BLYP-D3BJ Dispersion-corrected SCS Double Hybrid XC Functional |
Y |
— |
— |
0.710000 |
— |
1.000000 |
0.400000 / 0.470000 |
Y |
|
DSD-BLYP-D3BJ2B |
DSD-BLYP SCS Double Hybrid XC Functional (not dispersion corrected) |
Y |
— |
— |
0.750000 |
— |
1.000000 |
0.600000 / 0.460000 |
Y |
|
DSD-BLYP-D3BJATM |
DSD-BLYP SCS Double Hybrid XC Functional (not dispersion corrected) |
Y |
— |
— |
0.750000 |
— |
1.000000 |
0.600000 / 0.460000 |
Y |
|
DSD-BLYP-D3ZERO2B |
DSD-BLYP SCS Double Hybrid XC Functional (not dispersion corrected) |
Y |
— |
— |
0.750000 |
— |
1.000000 |
0.600000 / 0.460000 |
Y |
|
DSD-BLYP-D3ZEROATM |
DSD-BLYP SCS Double Hybrid XC Functional (not dispersion corrected) |
Y |
— |
— |
0.750000 |
— |
1.000000 |
0.600000 / 0.460000 |
Y |
|
DSD-PBEB95-D3BJ |
DSD-PBEB95-D3BJ Dispersion-corrected SCS Double Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.660000 |
— |
1.000000 |
0.090000 / 0.460000 |
Y |
|
DSD-PBEP86-D3BJ |
DSD-PBEP86-D3BJ Dispersion-corrected SCS Double Hybrid XC Functional |
Y |
— |
— |
0.690000 |
— |
1.000000 |
0.220000 / 0.520000 |
Y |
|
DSD-PBEPBE-D3BJ |
DSD-PBEPBE-D3BJ Dispersion-corrected SCS Double Hybrid XC Functional |
Y |
— |
— |
0.680000 |
— |
1.000000 |
0.130000 / 0.550000 |
Y |
|
HCTH120-D3BJ2B |
HCTH120-d3bj2b GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
HCTH120-D3BJATM |
HCTH120-d3bjatm GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
HCTH120-D3ZERO2B |
HCTH120-d3zero2b GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
HCTH120-D3ZEROATM |
HCTH120-d3zeroatm GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
HCTH407-D3BJ2B |
HCTH407-d3bj2b GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
HCTH407-D3BJATM |
HCTH407-d3bjatm GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
HCTH407-D3ZERO2B |
HCTH407-d3zero2b GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
HCTH407-D3ZEROATM |
HCTH407-d3zeroatm GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
HF-D3BJ2B |
Hartree–Fock theory |
— |
— |
— |
1.000000 |
— |
— |
— |
Y |
|
HF-D3BJATM |
Hartree–Fock theory |
— |
— |
— |
1.000000 |
— |
— |
— |
Y |
|
HF-D3MBJ2B |
Hartree–Fock theory |
— |
— |
— |
1.000000 |
— |
— |
— |
Y |
|
HF-D3MBJATM |
Hartree–Fock theory |
— |
— |
— |
1.000000 |
— |
— |
— |
Y |
|
HF-D3MZERO2B |
Hartree–Fock theory |
— |
— |
— |
1.000000 |
— |
— |
— |
Y |
|
HF-D3MZEROATM |
Hartree–Fock theory |
— |
— |
— |
1.000000 |
— |
— |
— |
Y |
|
HF-D3ZERO2B |
Hartree–Fock theory |
— |
— |
— |
1.000000 |
— |
— |
— |
Y |
|
HF-D3ZEROATM |
Hartree–Fock theory |
— |
— |
— |
1.000000 |
— |
— |
— |
Y |
|
HSE03-D3BJ2B |
HSE03-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.106066 |
0.250000 |
— |
— |
— |
Y |
|
HSE03-D3BJATM |
HSE03-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.106066 |
0.250000 |
— |
— |
— |
Y |
|
HSE03-D3ZERO2B |
HSE03-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.106066 |
0.250000 |
— |
— |
— |
Y |
|
HSE03-D3ZEROATM |
HSE03-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.106066 |
0.250000 |
— |
— |
— |
Y |
|
HSE06-D3BJ2B |
HSE06-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
HSE06-D3BJATM |
HSE06-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
HSE06-D3ZERO2B |
HSE06-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
HSE06-D3ZEROATM |
HSE06-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
M05-2X-D3ZERO2B |
Heavily Parameterized Hybrid M05-2X Meta-GGA XC Functional |
Y |
Y |
— |
0.560000 |
— |
— |
— |
Y |
|
M05-2X-D3ZEROATM |
Heavily Parameterized Hybrid M05-2X Meta-GGA XC Functional |
Y |
Y |
— |
0.560000 |
— |
— |
— |
Y |
|
M05-D3ZERO2B |
M05 Meta-GGA XC Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
Y |
|
M05-D3ZEROATM |
M05 Meta-GGA XC Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
Y |
|
M06-2X-D3ZERO2B |
Hybrid M06-2X Meta-GGA XC Functional |
Y |
Y |
— |
0.540000 |
— |
— |
— |
Y |
|
M06-2X-D3ZEROATM |
Hybrid M06-2X Meta-GGA XC Functional |
Y |
Y |
— |
0.540000 |
— |
— |
— |
Y |
|
M06-D3ZERO2B |
M06 Meta-GGA XC Functional |
Y |
Y |
— |
0.270000 |
— |
— |
— |
Y |
|
M06-D3ZEROATM |
M06 Meta-GGA XC Functional |
Y |
Y |
— |
0.270000 |
— |
— |
— |
Y |
|
M06-HF-D3ZERO2B |
Minnesota M06-HF Hybrid XC Functional |
Y |
Y |
— |
1.000000 |
— |
— |
— |
Y |
|
M06-HF-D3ZEROATM |
Minnesota M06-HF Hybrid XC Functional |
Y |
Y |
— |
1.000000 |
— |
— |
— |
Y |
|
M06-L-D3ZERO2B |
M06-L Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
M06-L-D3ZEROATM |
M06-L Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
M08-HX-D3ZERO2B |
Minnesota M08-HX Hybrid XC Functional |
Y |
Y |
— |
0.522300 |
— |
— |
— |
Y |
|
M08-HX-D3ZEROATM |
Minnesota M08-HX Hybrid XC Functional |
Y |
Y |
— |
0.522300 |
— |
— |
— |
Y |
|
M11-D3BJ2B |
M11 Meta-GGA XC Functional |
Y |
Y |
0.250000 |
0.428000 |
— |
— |
— |
Y |
|
M11-D3BJATM |
M11 Meta-GGA XC Functional |
Y |
Y |
0.250000 |
0.428000 |
— |
— |
— |
Y |
|
M11-D3ZERO2B |
M11 Meta-GGA XC Functional |
Y |
Y |
0.250000 |
0.428000 |
— |
— |
— |
Y |
|
M11-D3ZEROATM |
M11 Meta-GGA XC Functional |
Y |
Y |
0.250000 |
0.428000 |
— |
— |
— |
Y |
|
M11-L-D3BJ2B |
M11-L Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
M11-L-D3BJATM |
M11-L Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
M11-L-D3ZERO2B |
M11-L Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
M11-L-D3ZEROATM |
M11-L Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
MGGA_MS2H-D3OPATM |
MGGA_MS2h Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.090000 |
— |
— |
— |
Y |
|
MN12-L-D3BJ2B |
MN12-L Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
MN12-L-D3BJATM |
MN12-L Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
MN12-L-D3ZERO2B |
MN12-L Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
MN12-L-D3ZEROATM |
MN12-L Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
MN12-SX-D3BJ2B |
MN12-SX Meta-GGA Hybrid Screened Exchange-Correlation Functional |
Y |
Y |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
MN12-SX-D3BJATM |
MN12-SX Meta-GGA Hybrid Screened Exchange-Correlation Functional |
Y |
Y |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
MN12-SX-D3ZERO2B |
MN12-SX Meta-GGA Hybrid Screened Exchange-Correlation Functional |
Y |
Y |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
MN12-SX-D3ZEROATM |
MN12-SX Meta-GGA Hybrid Screened Exchange-Correlation Functional |
Y |
Y |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
MN15-D3BJ2B |
MN15 Hybrid Meta-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.440000 |
— |
— |
— |
Y |
|
MN15-D3BJATM |
MN15 Hybrid Meta-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.440000 |
— |
— |
— |
Y |
|
MN15-L-D3ZERO2B |
MN15-L Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
MN15-L-D3ZEROATM |
MN15-L Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
MPW1B95-D3BJ2B |
mPW1B95-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.310000 |
— |
— |
— |
Y |
|
MPW1B95-D3BJATM |
mPW1B95-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.310000 |
— |
— |
— |
Y |
|
MPW1B95-D3ZERO2B |
mPW1B95-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.310000 |
— |
— |
— |
Y |
|
MPW1B95-D3ZEROATM |
mPW1B95-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.310000 |
— |
— |
— |
Y |
|
MPW1LYP-D3ZERO2B |
mPW1LYP Hybrid GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
MPW1LYP-D3ZEROATM |
mPW1LYP Hybrid GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
MPW1PW-D3BJ2B |
mPW1PW-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
MPW1PW-D3BJATM |
mPW1PW-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
MPW1PW-D3ZERO2B |
mPW1PW-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
MPW1PW-D3ZEROATM |
mPW1PW-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
MPWB1K-D3BJ2B |
mPWB1K-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.440000 |
— |
— |
— |
Y |
|
MPWB1K-D3BJATM |
mPWB1K-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.440000 |
— |
— |
— |
Y |
|
MPWB1K-D3ZERO2B |
mPWB1K-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.440000 |
— |
— |
— |
Y |
|
MPWB1K-D3ZEROATM |
mPWB1K-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.440000 |
— |
— |
— |
Y |
|
MPWPW-D3BJATM |
mPWPW GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
MPWPW-D3ZEROATM |
mPWPW GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
N12-D3BJ2B |
N12 nonseparable GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
N12-D3BJATM |
N12 nonseparable GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
N12-D3ZERO2B |
N12 nonseparable GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
N12-D3ZEROATM |
N12 nonseparable GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
N12-SX-D3BJ2B |
N12-SX Hybrid nonseparable GGA Exchange-Correlation Functional |
Y |
— |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
N12-SX-D3BJATM |
N12-SX Hybrid nonseparable GGA Exchange-Correlation Functional |
Y |
— |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
N12-SX-D3ZERO2B |
N12-SX Hybrid nonseparable GGA Exchange-Correlation Functional |
Y |
— |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
N12-SX-D3ZEROATM |
N12-SX Hybrid nonseparable GGA Exchange-Correlation Functional |
Y |
— |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
O3LYP-D3BJ2B |
O3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.116100 |
— |
— |
— |
Y |
|
O3LYP-D3BJATM |
O3LYP-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.116100 |
— |
— |
— |
Y |
|
O3LYP-D3ZERO2B |
O3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.116100 |
— |
— |
— |
Y |
|
O3LYP-D3ZEROATM |
O3LYP-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.116100 |
— |
— |
— |
Y |
|
OBLYP-D |
OBLYP-D GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
OPBE-D |
OPBE-D GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
OPWLYP-D |
OPWLYP-D GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
OTPSS-D |
OTPSS-D GGA Exchange-Correlation Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
PBE-D3BJ2B |
PBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE-D3BJATM |
PBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE-D3MBJ2B |
PBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE-D3MBJATM |
PBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE-D3MZERO2B |
PBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE-D3MZEROATM |
PBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE-D3OPATM |
PBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE-D3ZERO2B |
PBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE-D3ZEROATM |
PBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE-SOL-D3BJ2B |
Perdew, Burke & Ernzerhof exchange (solids) |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE-SOL-D3BJATM |
Perdew, Burke & Ernzerhof exchange (solids) |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE-SOL-D3ZERO2B |
Perdew, Burke & Ernzerhof exchange (solids) |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE-SOL-D3ZEROATM |
Perdew, Burke & Ernzerhof exchange (solids) |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE0-D3BJ2B |
PBE0-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
PBE0-D3BJATM |
PBE0-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
PBE0-D3MBJ2B |
PBE0-d3mbj2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
PBE0-D3MBJATM |
PBE0-d3mbjatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
PBE0-D3MZERO2B |
PBE0-d3mzero2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
PBE0-D3MZEROATM |
PBE0-d3mzeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
PBE0-D3OPATM |
PBE0-d3opatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
PBE0-D3ZERO2B |
PBE0-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
PBE0-D3ZEROATM |
PBE0-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
PBE0-DH |
PBE0-DH Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.500000 |
— |
0.125000 |
— |
Y |
|
PBE0-DH-D3BJ2B |
PBE0-DH Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.500000 |
— |
0.125000 |
— |
Y |
|
PBE0-DH-D3BJATM |
PBE0-DH Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.500000 |
— |
0.125000 |
— |
Y |
|
PBE0-DH-D3ZERO2B |
PBE0-DH Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.500000 |
— |
0.125000 |
— |
Y |
|
PBE0-DH-D3ZEROATM |
PBE0-DH Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.500000 |
— |
0.125000 |
— |
Y |
|
PKZB-D3ZERO2B |
PKZB Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
PKZB-D3ZEROATM |
PKZB Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
PTPSS-D3BJ2B |
PTPSS SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.375000 |
Y |
|
PTPSS-D3BJATM |
PTPSS SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.375000 |
Y |
|
PTPSS-D3ZERO2B |
PTPSS SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.375000 |
Y |
|
PTPSS-D3ZEROATM |
PTPSS SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.375000 |
Y |
|
PW6B95-D3BJ2B |
PW6B95 Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
Y |
|
PW6B95-D3BJATM |
PW6B95 Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
Y |
|
PW6B95-D3ZERO2B |
PW6B95 Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
Y |
|
PW6B95-D3ZEROATM |
PW6B95 Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
Y |
|
PW91-D3BJ2B |
PW91 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PW91-D3BJATM |
PW91 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PWB6K-D3BJ2B |
PWB6K-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.460000 |
— |
— |
— |
Y |
|
PWB6K-D3BJATM |
PWB6K-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.460000 |
— |
— |
— |
Y |
|
PWB6K-D3ZERO2B |
PWB6K-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.460000 |
— |
— |
— |
Y |
|
PWB6K-D3ZEROATM |
PWB6K-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.460000 |
— |
— |
— |
Y |
|
PWPB95-D3BJ2B |
PWPB95 SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.269000 |
Y |
|
PWPB95-D3BJATM |
PWPB95 SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.269000 |
Y |
|
PWPB95-D3ZERO2B |
PWPB95 SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.269000 |
Y |
|
PWPB95-D3ZEROATM |
PWPB95 SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.269000 |
Y |
|
REVPBE-D3BJ2B |
revPBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
REVPBE-D3BJATM |
revPBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
REVPBE-D3OPATM |
revPBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
REVPBE-D3ZERO2B |
revPBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
REVPBE-D3ZEROATM |
revPBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
REVPBE0-D3BJ2B |
revPBE0 Hybrid GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
REVPBE0-D3BJATM |
revPBE0 Hybrid GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
REVPBE0-D3OPATM |
revPBE0 Hybrid GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
REVPBE0-D3ZERO2B |
revPBE0 Hybrid GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
REVPBE0-D3ZEROATM |
revPBE0 Hybrid GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
REVTPSS-D3BJ2B |
revised TPSS Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
REVTPSS-D3BJATM |
revised TPSS Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
REVTPSS-D3OPATM |
revised TPSS Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
REVTPSS-D3ZERO2B |
revised TPSS Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
REVTPSS-D3ZEROATM |
revised TPSS Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
REVTPSSH-D3BJ2B |
revTPSSh-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.100000 |
— |
— |
— |
Y |
|
REVTPSSH-D3BJATM |
revTPSSh-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.100000 |
— |
— |
— |
Y |
|
REVTPSSH-D3OPATM |
revTPSSh-d3opatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.100000 |
— |
— |
— |
Y |
|
REVTPSSH-D3ZERO2B |
revTPSSh-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.100000 |
— |
— |
— |
Y |
|
REVTPSSH-D3ZEROATM |
revTPSSh-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.100000 |
— |
— |
— |
Y |
|
RPBE-D3BJ2B |
RPBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
RPBE-D3BJATM |
RPBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
RPBE-D3ZERO2B |
RPBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
RPBE-D3ZEROATM |
RPBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
SCAN-D3BJ2B |
SCAN Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
SCAN-D3BJATM |
SCAN Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
SCAN-D3ZERO2B |
SCAN Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
SCAN-D3ZEROATM |
SCAN Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
SOGGA11-X-D3BJ2B |
SOGGA11-X Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.401500 |
— |
— |
— |
Y |
|
SOGGA11-X-D3BJATM |
SOGGA11-X Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.401500 |
— |
— |
— |
Y |
|
SOGGA11-X-D3ZERO2B |
SOGGA11-X Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.401500 |
— |
— |
— |
Y |
|
SOGGA11-X-D3ZEROATM |
SOGGA11-X Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.401500 |
— |
— |
— |
Y |
|
T-HCTH-D3BJ2B |
Tau HCTH Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
T-HCTH-D3BJATM |
Tau HCTH Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
T-HCTH-D3ZERO2B |
Tau HCTH Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
T-HCTH-D3ZEROATM |
Tau HCTH Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
TPSS-D3BJ2B |
TPSS Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
TPSS-D3BJATM |
TPSS Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
TPSS-D3OPATM |
TPSS Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
TPSS-D3ZERO2B |
TPSS Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
TPSS-D3ZEROATM |
TPSS Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
TPSSH-D3BJ2B |
TPSSh-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.100000 |
— |
— |
— |
Y |
|
TPSSH-D3BJATM |
TPSSh-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.100000 |
— |
— |
— |
Y |
|
TPSSH-D3OPATM |
TPSSh-d3opatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.100000 |
— |
— |
— |
Y |
|
TPSSH-D3ZERO2B |
TPSSh-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.100000 |
— |
— |
— |
Y |
|
TPSSH-D3ZEROATM |
TPSSh-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.100000 |
— |
— |
— |
Y |
|
WB97M-D3BJ |
wB97M-V with D3(BJ) instead of VV10 dispersion |
Y |
Y |
0.300000 |
0.150000 |
— |
— |
— |
Y |
|
WB97X-D |
wB97X-D Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.200000 |
0.222036 |
— |
— |
— |
Y |
|
WB97X-D3 |
wB97X-D3 Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.250000 |
0.195728 |
— |
— |
— |
Y |
|
WB97X-D3BJ |
wB97X-V with D3(BJ) instead of VV10 dispersion |
Y |
— |
0.300000 |
0.167000 |
— |
— |
— |
Y |
|
WB97X-D3BJATM |
wB97X-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.300000 |
0.157706 |
— |
— |
— |
Y |
|
WB97X-D3ZERO2B |
wB97X-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.300000 |
0.157706 |
— |
— |
— |
Y |
|
WB97X-D3ZEROATM |
wB97X-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.300000 |
0.157706 |
— |
— |
— |
Y |
|
WPBE-D3BJ2B |
PBE SR-XC Functional (HJS Model) |
Y |
— |
0.400000 |
— |
— |
— |
— |
Y |
|
WPBE-D3BJATM |
PBE SR-XC Functional (HJS Model) |
Y |
— |
0.400000 |
— |
— |
— |
— |
Y |
|
WPBE-D3MBJ2B |
PBE SR-XC Functional (HJS Model) |
Y |
— |
0.400000 |
— |
— |
— |
— |
Y |
|
WPBE-D3MBJATM |
PBE SR-XC Functional (HJS Model) |
Y |
— |
0.400000 |
— |
— |
— |
— |
Y |
|
WPBE-D3MZERO2B |
PBE SR-XC Functional (HJS Model) |
Y |
— |
0.400000 |
— |
— |
— |
— |
Y |
|
WPBE-D3MZEROATM |
PBE SR-XC Functional (HJS Model) |
Y |
— |
0.400000 |
— |
— |
— |
— |
Y |
|
WPBE-D3ZERO2B |
PBE SR-XC Functional (HJS Model) |
Y |
— |
0.400000 |
— |
— |
— |
— |
Y |
|
WPBE-D3ZEROATM |
PBE SR-XC Functional (HJS Model) |
Y |
— |
0.400000 |
— |
— |
— |
— |
Y |
|
X3LYP-D3BJ2B |
X3LYP-d3bj2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.218000 |
— |
— |
— |
Y |
|
X3LYP-D3BJATM |
X3LYP-d3bjatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.218000 |
— |
— |
— |
Y |
|
X3LYP-D3ZERO2B |
X3LYP-d3zero2b Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.218000 |
— |
— |
— |
Y |
|
X3LYP-D3ZEROATM |
X3LYP-d3zeroatm Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.218000 |
— |
— |
— |
Y |
|
XLYP-D3BJ2B |
XLYP-d3bj2b GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
XLYP-D3BJATM |
XLYP-d3bjatm GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
XLYP-D3ZERO2B |
XLYP-d3zero2b GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
XLYP-D3ZEROATM |
XLYP-d3zeroatm GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
