Name |
Description |
GGA? |
Meta? |
X_LRC? |
X_Hybrid? |
C_LRC? |
C_Hybrid? |
C_SCS? SS/OS |
Dispersion? |
Dispersion Description |
|---|---|---|---|---|---|---|---|---|---|---|
B1LYP-D3BJ |
B1LYP-d3bj Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
B2GPPLYP-D3BJ |
B2GPPLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.650000 |
— |
0.360000 |
— |
Y |
|
B2PLYP-D3BJ |
B2PLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.530000 |
— |
0.270000 |
— |
Y |
|
B2PLYP-D3MBJ |
B2PLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.530000 |
— |
0.270000 |
— |
Y |
|
B3LYP-D3BJ |
B3LYP-d3bj Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B3LYP-D3MBJ |
B3LYP-d3mbj Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B3P86-D3BJ |
B3P86-d3bj Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B3PW91-D3BJ |
B3PW91-d3bj Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
Y |
|
B88B95-D3BJ |
B88B95-d3bj Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
Y |
|
B97-1-D3BJ |
B97-1-d3bj Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.210000 |
— |
— |
— |
Y |
|
B97-2-D3BJ |
B97-2-d3bj 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-D3BJ |
BLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BLYP-D3MBJ |
BLYP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BMK-D3BJ |
BMK Hybrid Meta-GGA XC Functional for kinetics |
Y |
Y |
— |
0.420000 |
— |
— |
— |
Y |
|
BOP-D3BJ |
BOP GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BP86-D3BJ |
BP86 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
BP86-D3MBJ |
BP86 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
CAM-B3LYP-D3BJ |
CAM-B3LYP-d3bj 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-D3BJ |
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-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-D3BJ |
HCTH120-d3bj GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
HCTH407-D3BJ |
HCTH407-d3bj GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
HF-D3BJ |
— |
— |
— |
1.000000 |
— |
— |
— |
Y |
||
HF-D3MBJ |
— |
— |
— |
1.000000 |
— |
— |
— |
Y |
||
HSE03-D3BJ |
HSE03-d3bj Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.106066 |
0.250000 |
— |
— |
— |
Y |
|
HSE06-D3BJ |
HSE06-d3bj Hyb-GGA Exchange-Correlation Functional |
Y |
— |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
M11-D3BJ |
M11 Meta-GGA XC Functional |
Y |
Y |
0.250000 |
0.428000 |
— |
— |
— |
Y |
|
M11-L-D3BJ |
M11-L Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
MN12-L-D3BJ |
MN12-L Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
MN12-SX-D3BJ |
MN12-SX Meta-GGA Hybrid Screened Exchange-Correlation Functional |
Y |
Y |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
MN15-D3BJ |
MN15 Hybrid Meta-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.440000 |
— |
— |
— |
Y |
|
MPW1B95-D3BJ |
mPW1B95-d3bj Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.310000 |
— |
— |
— |
Y |
|
MPW1PW-D3BJ |
mPW1PW-d3bj Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
MPWB1K-D3BJ |
mPWB1K-d3bj Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.440000 |
— |
— |
— |
Y |
|
N12-D3BJ |
N12 nonseparable GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
N12-SX-D3BJ |
N12-SX Hybrid nonseparable GGA Exchange-Correlation Functional |
Y |
— |
0.110000 |
0.250000 |
— |
— |
— |
Y |
|
O3LYP-D3BJ |
O3LYP-d3bj 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-D3BJ |
PBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE-D3MBJ |
PBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE-SOL-D3BJ |
Perdew, Burke & Ernzerhof exchange (solids) |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PBE0-D3BJ |
PBE0-d3bj Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
PBE0-D3MBJ |
PBE0-d3mbj 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-D3BJ |
PBE0-DH Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.500000 |
— |
0.125000 |
— |
Y |
|
PTPSS-D3BJ |
PTPSS SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.375000 |
Y |
|
PW6B95-D3BJ |
PW6B95 Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
Y |
|
PW91-D3BJ |
PW91 GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
PWB6K-D3BJ |
PWB6K-d3bj Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.460000 |
— |
— |
— |
Y |
|
PWPB95-D3BJ |
PWPB95 SOS Double Hybrid XC Functional |
Y |
Y |
— |
0.500000 |
— |
1.000000 |
0.000000 / 0.269000 |
Y |
|
REVPBE-D3BJ |
revPBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
REVPBE0-D3BJ |
revPBE0 Hybrid GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
Y |
|
REVTPSS-D3BJ |
revised TPSS Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
REVTPSSH-D3BJ |
revTPSSh-d3bj Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.100000 |
— |
— |
— |
Y |
|
RPBE-D3BJ |
RPBE GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
|
SCAN-D3BJ |
SCAN Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
SOGGA11-X-D3BJ |
SOGGA11-X Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.401500 |
— |
— |
— |
Y |
|
T-HCTH-D3BJ |
Tau HCTH Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
TPSS-D3BJ |
TPSS Meta-GGA XC Functional |
Y |
Y |
— |
— |
— |
— |
— |
Y |
|
TPSSH-D3BJ |
TPSSh-d3bj 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 |
|
WPBE-D3BJ |
PBE SR-XC Functional (HJS Model) |
Y |
— |
0.400000 |
— |
— |
— |
— |
Y |
|
WPBE-D3MBJ |
PBE SR-XC Functional (HJS Model) |
Y |
— |
0.400000 |
— |
— |
— |
— |
Y |
|
X3LYP-D3BJ |
X3LYP-d3bj Hyb-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.218000 |
— |
— |
— |
Y |
|
XLYP-D3BJ |
XLYP-d3bj GGA Exchange-Correlation Functional |
Y |
— |
— |
— |
— |
— |
— |
Y |
