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-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 (10.1063/1.2126975) |
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 (10.1063/1.2126975) |
Y |
Y |
— |
0.280000 |
— |
— |
— |
Y |
|
M05-D3ZEROATM |
M05 Meta-GGA XC Functional (10.1063/1.2126975) |
Y |
Y |
— |
0.280000 |
— |
— |
— |
Y |
|
M06 |
M06 Meta-GGA XC Functional (10.1007/s00214-007-0310-x) |
Y |
Y |
— |
0.270000 |
— |
— |
— |
— |
— |
M06-2X |
Hybrid M06-2X Meta-GGA XC Functional (10.1007/s00214-007-0310-x) |
Y |
Y |
— |
0.540000 |
— |
— |
— |
— |
— |
M06-2X-D3ZERO2B |
Hybrid M06-2X Meta-GGA XC Functional (10.1007/s00214-007-0310-x) |
Y |
Y |
— |
0.540000 |
— |
— |
— |
Y |
|
M06-2X-D3ZEROATM |
Hybrid M06-2X Meta-GGA XC Functional (10.1007/s00214-007-0310-x) |
Y |
Y |
— |
0.540000 |
— |
— |
— |
Y |
|
M06-D3ZERO2B |
M06 Meta-GGA XC Functional (10.1007/s00214-007-0310-x) |
Y |
Y |
— |
0.270000 |
— |
— |
— |
Y |
|
M06-D3ZEROATM |
M06 Meta-GGA XC Functional (10.1007/s00214-007-0310-x) |
Y |
Y |
— |
0.270000 |
— |
— |
— |
Y |
|
M06-HF |
Minnesota M06-HF Hybrid XC Functional (10.1021/jp066479k) |
Y |
Y |
— |
1.000000 |
— |
— |
— |
— |
— |
M06-HF-D3ZERO2B |
Minnesota M06-HF Hybrid XC Functional (10.1021/jp066479k) |
Y |
Y |
— |
1.000000 |
— |
— |
— |
Y |
|
M06-HF-D3ZEROATM |
Minnesota M06-HF Hybrid XC Functional (10.1021/jp066479k) |
Y |
Y |
— |
1.000000 |
— |
— |
— |
Y |
|
M08-HX |
Minnesota M08-HX Hybrid XC Functional (10.1021/ct800246v) |
Y |
Y |
— |
0.522300 |
— |
— |
— |
— |
— |
M08-HX-D3ZERO2B |
Minnesota M08-HX Hybrid XC Functional (10.1021/ct800246v) |
Y |
Y |
— |
0.522300 |
— |
— |
— |
Y |
|
M08-HX-D3ZEROATM |
Minnesota M08-HX Hybrid XC Functional (10.1021/ct800246v) |
Y |
Y |
— |
0.522300 |
— |
— |
— |
Y |
|
M08-SO |
Minnesota M08-SO Hybrid XC Functional (10.1021/ct800246v) |
Y |
Y |
— |
0.567900 |
— |
— |
— |
— |
— |
M11 |
M11 Meta-GGA XC Functional (10.1021/jz201170d) |
Y |
Y |
0.250000 |
0.428000 |
— |
— |
— |
— |
— |
M11-D3BJ2B |
M11 Meta-GGA XC Functional (10.1021/jz201170d) |
Y |
Y |
0.250000 |
0.428000 |
— |
— |
— |
Y |
|
M11-D3BJATM |
M11 Meta-GGA XC Functional (10.1021/jz201170d) |
Y |
Y |
0.250000 |
0.428000 |
— |
— |
— |
Y |
|
M11-D3ZERO2B |
M11 Meta-GGA XC Functional (10.1021/jz201170d) |
Y |
Y |
0.250000 |
0.428000 |
— |
— |
— |
Y |
|
M11-D3ZEROATM |
M11 Meta-GGA XC Functional (10.1021/jz201170d) |
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_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-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 |
— |
— |
R2SCAN0 |
R2SCAN0 Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.250000 |
— |
— |
— |
— |
— |
R2SCAN50 |
R2SCAN50 Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.500000 |
— |
— |
— |
— |
— |
R2SCANH |
R2SCANh Hyb-GGA Exchange-Correlation Functional |
Y |
Y |
— |
0.100000 |
— |
— |
— |
— |
— |
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-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 (10.1021/acs.jctc.8b00072) |
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-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 (10.1063/1.4940734) |
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-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-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 |
— |
— |
— |
— |
— |
WB97X3C |
wB97X basied 3C composite method with a small basis set, gCP and D4 (10.1063/5.0133026) |
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 |
— |
— |
— |
— |
— |
