| B2PLYP |
B2PLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.530000 |
— |
0.270000 |
— |
— |
— |
| B2PLYP-D |
B2PLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.530000 |
— |
0.270000 |
— |
-D2 |
Grimme’s -D2 Dispersion Correction |
| B2PLYP-D3 |
B2PLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.530000 |
— |
0.270000 |
— |
-D3ZERO |
Grimme’s -D3 (zero-damping) Dispersion Correction |
| B2PLYP-D3BJ |
B2PLYP Double Hybrid Exchange-Correlation Functional |
Y |
— |
— |
0.530000 |
— |
0.270000 |
— |
-D3BJ |
Grimme’s -D3 (BJ-damping) Dispersion Correction |
| B3LYP |
B3LYP Hybrid-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
— |
— |
| B3LYP-CHG |
B3LYP Hybrid-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
-CHG |
Chai and Head-Gordon Dispersion Correction |
| B3LYP-D |
B3LYP Hybrid-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
-D2 |
Grimme’s -D2 Dispersion Correction |
| B3LYP-D1 |
B3LYP Hybrid-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
-D1 |
Grimme’s -D1 Dispersion Correction |
| B3LYP-D3 |
B3LYP Hybrid-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
-D3ZERO |
Grimme’s -D3 (zero-damping) Dispersion Correction |
| B3LYP-D3BJ |
B3LYP Hybrid-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
-D3BJ |
Grimme’s -D3 (BJ-damping) Dispersion Correction |
| B97-0 |
B97-0 Hybrid-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.194300 |
— |
— |
— |
— |
— |
| B97-1 |
B97-1 Hybrid-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.210000 |
— |
— |
— |
— |
— |
| B97-2 |
B97-2 Hybrid-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.210000 |
— |
— |
— |
— |
— |
| BLYP-D1 |
B3LYP Hybrid-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
-D1 |
Grimme’s -D1 Dispersion Correction |
| BP86-D1 |
B3LYP Hybrid-GGA Exchange-Correlation Functional |
Y |
— |
— |
0.200000 |
— |
— |
— |
-D1 |
Grimme’s -D1 Dispersion Correction |
| DSD-BLYP |
DSD-BLYP Dispersion-corrected SCS Double Hybrid XC Functional |
Y |
— |
— |
0.710000 |
— |
1.000000 |
0.430000 / 0.460000 |
-D2 |
Grimme’s -D2 Dispersion Correction |
| DSD-PBEP86 |
DSD-PBEP86 Dispersion-corrected SCS Double Hybrid XC Functional (opt. for -D2) |
Y |
— |
— |
0.680000 |
— |
1.000000 |
0.230000 / 0.510000 |
-D2 |
Grimme’s -D2 Dispersion Correction |
| DSD-PBEPBE |
DSD-PBEPBE Dispersion-corrected SCS Double Hybrid XC Functional |
Y |
— |
— |
0.660000 |
— |
1.000000 |
0.120000 / 0.530000 |
-D2 |
Grimme’s -D2 Dispersion Correction |
| HF+D |
|
— |
— |
— |
1.000000 |
— |
— |
— |
-DAS2010 |
Podeszwa and Szalewicz Dispersion Correction |
| M05 |
Heavily Parameterized Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
— |
— |
| M05-2X |
Heavily Parameterized Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.560000 |
— |
— |
— |
— |
— |
| M05-2X-D3 |
Heavily Parameterized Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.560000 |
— |
— |
— |
-D3ZERO |
Grimme’s -D3 (zero-damping) Dispersion Correction |
| M05-D3 |
Heavily Parameterized Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.280000 |
— |
— |
— |
-D3ZERO |
Grimme’s -D3 (zero-damping) Dispersion Correction |
| PBE0 |
PBE0 Hybrid GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
— |
— |
| PBE0-2 |
PBE0-2 Double Hydrid Exchange-Correlation Functional |
Y |
— |
— |
0.793701 |
— |
0.500000 |
— |
— |
— |
| PBE0-D |
PBE0 Hybrid GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
-D2 |
Grimme’s -D2 Dispersion Correction |
| PBE0-D3 |
PBE0 Hybrid GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
-D3ZERO |
Grimme’s -D3 (zero-damping) Dispersion Correction |
| PBE0-D3BJ |
PBE0 Hybrid GGA Exchange-Correlation Functional |
Y |
— |
— |
0.250000 |
— |
— |
— |
-D3BJ |
Grimme’s -D3 (BJ-damping) Dispersion Correction |
| dlDF |
Dispersionless Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.614413 |
— |
— |
— |
— |
— |
| dlDF+D |
Dispersionless Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.614413 |
— |
— |
— |
-DAS2010 |
Podeszwa and Szalewicz Dispersion Correction |
| dlDF+D09 |
Dispersionless Hybrid Meta-GGA XC Functional |
Y |
Y |
— |
0.614413 |
— |
— |
— |
-DAS2009 |
Podeszwa and Szalewicz Dispersion Correction |
| wB97X |
Parameterized Hybrid LRC B97 GGA XC Functional |
Y |
— |
0.400000 |
0.157706 |
— |
— |
— |
— |
— |
| wB97X-2(LP) |
Double Hybrid LRC B97 GGA XC Functional (Large Pople parametrization) |
Y |
— |
0.300000 |
0.678792 |
— |
1.000000 |
0.581569 / 0.477992 |
— |
— |
| wB97X-2(TQZ) |
Double Hybrid LRC B97 GGA XC Functional (TQZ parametrization) |
Y |
— |
0.300000 |
0.636158 |
— |
1.000000 |
0.529319 / 0.447105 |
— |
— |
| wB97X-D |
Parameterized Hybrid LRC B97 GGA XC Functional with Dispersion |
Y |
— |
0.200000 |
0.222036 |
— |
— |
— |
-CHG |
Chai and Head-Gordon Dispersion Correction |
| wPBE0 |
PBE0 SR-XC Functional (HJS Model) |
Y |
— |
0.300000 |
0.250000 |
— |
— |
— |
— |
— |
| wPBEsol0 |
PBEsol0 SR-XC Functional (HJS Model) |
Y |
— |
0.300000 |
0.250000 |
— |
— |
— |
— |
— |
