DFT Functionals¶
All Available¶
| Name | Description | GGA? | Meta? | X_LRC? | X_Hybrid? | C_LRC? | C_Hybrid? | C_SCS? SS/OS | Dispersion? | Dispersion Description |
|---|---|---|---|---|---|---|---|---|---|---|
| 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 |
| B2PLYP-D3M | B2PLYP Double Hybrid Exchange-Correlation Functional | Y | — | — | 0.530000 | — | 0.270000 | — | -D3MZERO | Grimme’s -D3 (zero-damping, short-range refitted) Dispersion Correction |
| B2PLYP-D3MBJ | B2PLYP Double Hybrid Exchange-Correlation Functional | Y | — | — | 0.530000 | — | 0.270000 | — | -D3MBJ | Grimme’s -D3 (BJ-damping, short-range refitted) Dispersion Correction |
| B3LYP | B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA) | Y | — | — | 0.200000 | — | — | — | — | — |
| B3LYP-CHG | B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA) | Y | — | — | 0.200000 | — | — | — | -CHG | Chai and Head-Gordon Dispersion Correction |
| B3LYP-D | B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA) | Y | — | — | 0.200000 | — | — | — | -D2 | Grimme’s -D2 Dispersion Correction |
| B3LYP-D1 | B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA) | Y | — | — | 0.200000 | — | — | — | -D1 | Grimme’s -D1 Dispersion Correction |
| B3LYP-D3 | B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA) | Y | — | — | 0.200000 | — | — | — | -D3ZERO | Grimme’s -D3 (zero-damping) Dispersion Correction |
| B3LYP-D3BJ | B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA) | Y | — | — | 0.200000 | — | — | — | -D3BJ | Grimme’s -D3 (BJ-damping) Dispersion Correction |
| B3LYP-D3M | B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA) | Y | — | — | 0.200000 | — | — | — | -D3MZERO | Grimme’s -D3 (zero-damping, short-range refitted) Dispersion Correction |
| B3LYP-D3MBJ | B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA) | Y | — | — | 0.200000 | — | — | — | -D3MBJ | Grimme’s -D3 (BJ-damping, short-range refitted) Dispersion Correction |
| B3LYP5 | B3LYP5 Hybrid-GGA Exchange-Correlation Functional (VWN5) | Y | — | — | 0.200000 | — | — | — | — | — |
| B3LYP5-D | B3LYP5 Hybrid-GGA Exchange-Correlation Functional (VWN5) | Y | — | — | 0.200000 | — | — | — | -D2 | Grimme’s -D2 Dispersion Correction |
| B3LYP5-D3 | B3LYP5 Hybrid-GGA Exchange-Correlation Functional (VWN5) | Y | — | — | 0.200000 | — | — | — | -D3ZERO | Grimme’s -D3 (zero-damping) Dispersion Correction |
| B3LYP5-D3BJ | B3LYP5 Hybrid-GGA Exchange-Correlation Functional (VWN5) | Y | — | — | 0.200000 | — | — | — | -D3BJ | Grimme’s -D3 (BJ-damping) Dispersion Correction |
| B3LYP5-D3M | B3LYP5 Hybrid-GGA Exchange-Correlation Functional (VWN5) | Y | — | — | 0.200000 | — | — | — | -D3MZERO | Grimme’s -D3 (zero-damping, short-range refitted) Dispersion Correction |
| B3LYP5-D3MBJ | B3LYP5 Hybrid-GGA Exchange-Correlation Functional (VWN5) | Y | — | — | 0.200000 | — | — | — | -D3MBJ | Grimme’s -D3 (BJ-damping, short-range refitted) Dispersion Correction |
| B3_X | Becke88 GGA Exchange (B3LYP weighting) | Y | — | — | — | — | — | — | — | — |
| B88_X | Becke88 GGA Exchange | Y | — | — | — | — | — | — | — | — |
| 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 | — | — | — | — | — |
| B97-D | B97-D Pure-GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D2 | Grimme’s -D2 Dispersion Correction |
| B97-D3 | B97-D Pure-GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D3ZERO | Grimme’s -D3 (zero-damping) Dispersion Correction |
| B97-D3BJ | B97-D Pure-GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D3BJ | Grimme’s -D3 (BJ-damping) Dispersion Correction |
| B97-D3M | B97-D Pure-GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D3MZERO | Grimme’s -D3 (zero-damping, short-range refitted) Dispersion Correction |
| B97-D3MBJ | B97-D Pure-GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D3MBJ | Grimme’s -D3 (BJ-damping, short-range refitted) Dispersion Correction |
| BLYP | BLYP GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| BLYP-D | BLYP GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D2 | Grimme’s -D2 Dispersion Correction |
| BLYP-D1 | B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA) | Y | — | — | 0.200000 | — | — | — | -D1 | Grimme’s -D1 Dispersion Correction |
| BLYP-D3 | BLYP GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D3ZERO | Grimme’s -D3 (zero-damping) Dispersion Correction |
| BLYP-D3BJ | BLYP GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D3BJ | Grimme’s -D3 (BJ-damping) Dispersion Correction |
| BLYP-D3M | BLYP GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D3MZERO | Grimme’s -D3 (zero-damping, short-range refitted) Dispersion Correction |
| BLYP-D3MBJ | BLYP GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D3MBJ | Grimme’s -D3 (BJ-damping, short-range refitted) Dispersion Correction |
| BP86 | BP86 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| BP86-D | BP86 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D2 | Grimme’s -D2 Dispersion Correction |
| BP86-D1 | BP86 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D1 | Grimme’s -D1 Dispersion Correction |
| BP86-D3 | BP86 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D3ZERO | Grimme’s -D3 (zero-damping) Dispersion Correction |
| BP86-D3BJ | BP86 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D3BJ | Grimme’s -D3 (BJ-damping) Dispersion Correction |
| BP86-D3M | BP86 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D3MZERO | Grimme’s -D3 (zero-damping, short-range refitted) Dispersion Correction |
| BP86-D3MBJ | BP86 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D3MBJ | Grimme’s -D3 (BJ-damping, short-range refitted) Dispersion Correction |
| FT97 | FT97 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| FT97B_X | Filitov and Theil 1997 Exchange | Y | — | — | — | — | — | — | — | — |
| FT97_C | FT97 Correlation (Involves Ei functions) | Y | — | — | — | — | — | — | — | — |
| HCTH | HCTH Pure-GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| HCTH120 | HCTH120 Pure-GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| HCTH120-D3 | HCTH120 Pure-GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D3ZERO | Grimme’s -D3 (zero-damping) Dispersion Correction |
| HCTH120-D3BJ | HCTH120 Pure-GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D3BJ | Grimme’s -D3 (BJ-damping) Dispersion Correction |
| HCTH147 | HCTH147 Pure-GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| HCTH407 | HCTH407 Pure-GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| HF+D | — | — | — | 1.000000 | — | — | — | -DAS2010 | Podeszwa and Szalewicz Dispersion Correction | |
| HF_X | Hartree-Fock Exchange Functional | — | — | — | 1.000000 | — | — | — | — | — |
| LYP_C | LYP Correlation | Y | — | — | — | — | — | — | — | — |
| 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 |
| P86_C | P86 Correlation (PZ81 LSDA + P86 GGA) | Y | — | — | — | — | — | — | — | — |
| PBE | PBE GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| PBE-D | PBE GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D2 | Grimme’s -D2 Dispersion Correction |
| PBE-D1 | PBE GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D1 | Grimme’s -D1 Dispersion Correction |
| PBE-D3 | PBE GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D3ZERO | Grimme’s -D3 (zero-damping) Dispersion Correction |
| PBE-D3BJ | PBE GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D3BJ | Grimme’s -D3 (BJ-damping) Dispersion Correction |
| PBE-D3M | PBE GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D3MZERO | Grimme’s -D3 (zero-damping, short-range refitted) Dispersion Correction |
| PBE-D3MBJ | PBE GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D3MBJ | Grimme’s -D3 (BJ-damping, short-range refitted) 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 |
| PBE0-D3M | PBE0 Hybrid GGA Exchange-Correlation Functional | Y | — | — | 0.250000 | — | — | — | -D3MZERO | Grimme’s -D3 (zero-damping, short-range refitted) Dispersion Correction |
| PBE0-D3MBJ | PBE0 Hybrid GGA Exchange-Correlation Functional | Y | — | — | 0.250000 | — | — | — | -D3MBJ | Grimme’s -D3 (BJ-damping, short-range refitted) Dispersion Correction |
| PBEA_C | New Implementation of PBEC in wPBEc-sr. | Y | — | — | — | — | — | — | — | — |
| PBESOL_X | PBEsol GGA Exchange Hole (Parameter Free) | Y | — | — | — | — | — | — | — | — |
| PBE_C | PBE Correlation | Y | — | — | — | — | — | — | — | — |
| PBE_X | PBE GGA Exchange Hole (Parameter Free) | Y | — | — | — | — | — | — | — | — |
| PW91 | PW91 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| PW91_C | PW91 Correlation | Y | — | — | — | — | — | — | — | — |
| PW91_X | PW91 Parameterized GGA Exchange | Y | — | — | — | — | — | — | — | — |
| PW92A_C | New Implementation of PW92C in wPBEc-sr. | Y | — | — | — | — | — | — | — | — |
| PW92_C | — | — | — | — | — | — | — | — | — | |
| PZ81_C | PZ81 Correlation | — | — | — | — | — | — | — | — | — |
| RPBE_X | RPBE GGA Exchange Hole (Parameter Free) | Y | — | — | — | — | — | — | — | — |
| SOGGA | Second Order GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| SOGGA_X | Second Order GGA Exchange Hole (Parameter Free) | Y | — | — | — | — | — | — | — | — |
| SVWN | SVWN3 (RPA) LSDA Functional | — | — | — | — | — | — | — | — | — |
| S_X | Slater LSDA Exchange | — | — | — | — | — | — | — | — | — |
| VWN3RPA_C | VWN3 LSDA Correlation, RPA Parameters, VWN1 Spin Polarization | — | — | — | — | — | — | — | — | — |
| VWN3_C | VWN3 LSDA Correlation, QMC Parameters, VWN1 Spin Polarization | — | — | — | — | — | — | — | — | — |
| VWN5RPA_C | VWN5 LSDA Correlation, RPA Parameters, VWN5 Spin Polarization | — | — | — | — | — | — | — | — | — |
| VWN5_C | VWN5 LSDA Correlation, QMC Parameters, VWN5 Spin Polarization | — | — | — | — | — | — | — | — | — |
| WPBE-D3 | PBE SR-XC Functional (HJS Model) | Y | — | 0.400000 | — | — | — | — | -D3ZERO | Grimme’s -D3 (zero-damping) Dispersion Correction |
| WPBE-D3M | PBE SR-XC Functional (HJS Model) | Y | — | 0.400000 | — | — | — | — | -D3MZERO | Grimme’s -D3 (zero-damping, short-range refitted) 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 |
| wB88_X | B88 Short-Range GGA Exchange (HJS Model) | Y | — | 0.300000 | — | — | — | — | — | — |
| wB97 | Parameterized LRC B97 GGA XC Functional | Y | — | 0.400000 | — | — | — | — | — | — |
| wB97X | Parameterized Hybrid LRC B97 GGA XC Functional | Y | — | 0.400000 | 0.157706 | — | — | — | — | — |
| wB97X-D | Parameterized Hybrid LRC B97 GGA XC Functional with Dispersion | Y | — | 0.200000 | 0.222036 | — | — | — | -CHG | Chai and Head-Gordon Dispersion Correction |
| wBLYP | BLYP SR-XC Functional (HJS Model) | Y | — | 0.300000 | — | — | — | — | — | — |
| wPBE | PBE SR-XC Functional (HJS Model) | Y | — | 0.400000 | — | — | — | — | — | — |
| wPBE-D3BJ | PBE SR-XC Functional (HJS Model) | Y | — | 0.400000 | — | — | — | — | -D3BJ | Grimme’s -D3 (BJ-damping) Dispersion Correction |
| wPBE-D3MBJ | PBE SR-XC Functional (HJS Model) | Y | — | 0.400000 | — | — | — | — | -D3MBJ | Grimme’s -D3 (BJ-damping, short-range refitted) Dispersion Correction |
| wPBE0 | PBE0 SR-XC Functional (HJS Model) | Y | — | 0.300000 | 0.250000 | — | — | — | — | — |
| wPBE2 | Double-Hybrid PBE LRC Functional | Y | — | 0.300000 | — | 0.500000 | — | — | — | — |
| wPBE_C | Short-Range PBE Correlation Functional | Y | — | — | — | 0.500000 | — | — | — | — |
| wPBE_X | PBE Short-Range GGA Exchange (HJS Model) | Y | — | 0.300000 | — | — | — | — | — | — |
| wPBEsol | PBEsol SR-XC Functional (HJS Model) | Y | — | 0.400000 | — | — | — | — | — | — |
| wPBEsol0 | PBEsol0 SR-XC Functional (HJS Model) | Y | — | 0.300000 | 0.250000 | — | — | — | — | — |
| wPBEsol_X | PBEsol Short-Range GGA Exchange (HJS Model) | Y | — | 0.300000 | — | — | — | — | — | — |
| wPW92_C | Short-Range PW92 Correlation Functional | Y | — | — | — | 0.300000 | — | — | — | — |
| wSVWN | LSDA SR-XC Functional | — | — | 0.300000 | — | — | — | — | — | — |
| wS_X | Slater Short-Range LSDA Exchange | — | — | 0.300000 | — | — | — | — | — | — |
GGA¶
| Name | Description | GGA? | Meta? | X_LRC? | X_Hybrid? | C_LRC? | C_Hybrid? | C_SCS? SS/OS | Dispersion? | Dispersion Description |
|---|---|---|---|---|---|---|---|---|---|---|
| B3_X | Becke88 GGA Exchange (B3LYP weighting) | Y | — | — | — | — | — | — | — | — |
| B88_X | Becke88 GGA Exchange | Y | — | — | — | — | — | — | — | — |
| B97-D | B97-D Pure-GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D2 | Grimme’s -D2 Dispersion Correction |
| B97-D3 | B97-D Pure-GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D3ZERO | Grimme’s -D3 (zero-damping) Dispersion Correction |
| B97-D3BJ | B97-D Pure-GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D3BJ | Grimme’s -D3 (BJ-damping) Dispersion Correction |
| B97-D3M | B97-D Pure-GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D3MZERO | Grimme’s -D3 (zero-damping, short-range refitted) Dispersion Correction |
| B97-D3MBJ | B97-D Pure-GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D3MBJ | Grimme’s -D3 (BJ-damping, short-range refitted) Dispersion Correction |
| BLYP | BLYP GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| BLYP-D | BLYP GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D2 | Grimme’s -D2 Dispersion Correction |
| BLYP-D3 | BLYP GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D3ZERO | Grimme’s -D3 (zero-damping) Dispersion Correction |
| BLYP-D3BJ | BLYP GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D3BJ | Grimme’s -D3 (BJ-damping) Dispersion Correction |
| BLYP-D3M | BLYP GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D3MZERO | Grimme’s -D3 (zero-damping, short-range refitted) Dispersion Correction |
| BLYP-D3MBJ | BLYP GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D3MBJ | Grimme’s -D3 (BJ-damping, short-range refitted) Dispersion Correction |
| BP86 | BP86 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| BP86-D | BP86 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D2 | Grimme’s -D2 Dispersion Correction |
| BP86-D1 | BP86 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D1 | Grimme’s -D1 Dispersion Correction |
| BP86-D3 | BP86 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D3ZERO | Grimme’s -D3 (zero-damping) Dispersion Correction |
| BP86-D3BJ | BP86 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D3BJ | Grimme’s -D3 (BJ-damping) Dispersion Correction |
| BP86-D3M | BP86 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D3MZERO | Grimme’s -D3 (zero-damping, short-range refitted) Dispersion Correction |
| BP86-D3MBJ | BP86 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D3MBJ | Grimme’s -D3 (BJ-damping, short-range refitted) Dispersion Correction |
| FT97 | FT97 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| FT97B_X | Filitov and Theil 1997 Exchange | Y | — | — | — | — | — | — | — | — |
| FT97_C | FT97 Correlation (Involves Ei functions) | Y | — | — | — | — | — | — | — | — |
| HCTH | HCTH Pure-GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| HCTH120 | HCTH120 Pure-GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| HCTH120-D3 | HCTH120 Pure-GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D3ZERO | Grimme’s -D3 (zero-damping) Dispersion Correction |
| HCTH120-D3BJ | HCTH120 Pure-GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D3BJ | Grimme’s -D3 (BJ-damping) Dispersion Correction |
| HCTH147 | HCTH147 Pure-GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| HCTH407 | HCTH407 Pure-GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| LYP_C | LYP Correlation | Y | — | — | — | — | — | — | — | — |
| P86_C | P86 Correlation (PZ81 LSDA + P86 GGA) | Y | — | — | — | — | — | — | — | — |
| PBE | PBE GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| PBE-D | PBE GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D2 | Grimme’s -D2 Dispersion Correction |
| PBE-D1 | PBE GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D1 | Grimme’s -D1 Dispersion Correction |
| PBE-D3 | PBE GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D3ZERO | Grimme’s -D3 (zero-damping) Dispersion Correction |
| PBE-D3BJ | PBE GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D3BJ | Grimme’s -D3 (BJ-damping) Dispersion Correction |
| PBE-D3M | PBE GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D3MZERO | Grimme’s -D3 (zero-damping, short-range refitted) Dispersion Correction |
| PBE-D3MBJ | PBE GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D3MBJ | Grimme’s -D3 (BJ-damping, short-range refitted) Dispersion Correction |
| PBEA_C | New Implementation of PBEC in wPBEc-sr. | Y | — | — | — | — | — | — | — | — |
| PBESOL_X | PBEsol GGA Exchange Hole (Parameter Free) | Y | — | — | — | — | — | — | — | — |
| PBE_C | PBE Correlation | Y | — | — | — | — | — | — | — | — |
| PBE_X | PBE GGA Exchange Hole (Parameter Free) | Y | — | — | — | — | — | — | — | — |
| PW91 | PW91 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| PW91_C | PW91 Correlation | Y | — | — | — | — | — | — | — | — |
| PW91_X | PW91 Parameterized GGA Exchange | Y | — | — | — | — | — | — | — | — |
| PW92A_C | New Implementation of PW92C in wPBEc-sr. | Y | — | — | — | — | — | — | — | — |
| RPBE_X | RPBE GGA Exchange Hole (Parameter Free) | Y | — | — | — | — | — | — | — | — |
| SOGGA | Second Order GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| SOGGA_X | Second Order GGA Exchange Hole (Parameter Free) | Y | — | — | — | — | — | — | — | — |
| wPBE_C | Short-Range PBE Correlation Functional | Y | — | — | — | 0.500000 | — | — | — | — |
| wPW92_C | Short-Range PW92 Correlation Functional | Y | — | — | — | 0.300000 | — | — | — | — |
Meta¶
| Name | Description | GGA? | Meta? | X_LRC? | X_Hybrid? | C_LRC? | C_Hybrid? | C_SCS? SS/OS | Dispersion? | Dispersion Description |
|---|---|---|---|---|---|---|---|---|---|---|
| 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 |
| 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 |
Long-Range Corrected¶
| Name | Description | GGA? | Meta? | X_LRC? | X_Hybrid? | C_LRC? | C_Hybrid? | C_SCS? SS/OS | Dispersion? | Dispersion Description |
|---|---|---|---|---|---|---|---|---|---|---|
| WPBE-D3 | PBE SR-XC Functional (HJS Model) | Y | — | 0.400000 | — | — | — | — | -D3ZERO | Grimme’s -D3 (zero-damping) Dispersion Correction |
| WPBE-D3M | PBE SR-XC Functional (HJS Model) | Y | — | 0.400000 | — | — | — | — | -D3MZERO | Grimme’s -D3 (zero-damping, short-range refitted) Dispersion Correction |
| wB88_X | B88 Short-Range GGA Exchange (HJS Model) | Y | — | 0.300000 | — | — | — | — | — | — |
| wB97 | Parameterized LRC B97 GGA XC Functional | Y | — | 0.400000 | — | — | — | — | — | — |
| wB97X | Parameterized Hybrid LRC B97 GGA XC Functional | Y | — | 0.400000 | 0.157706 | — | — | — | — | — |
| wB97X-D | Parameterized Hybrid LRC B97 GGA XC Functional with Dispersion | Y | — | 0.200000 | 0.222036 | — | — | — | -CHG | Chai and Head-Gordon Dispersion Correction |
| wBLYP | BLYP SR-XC Functional (HJS Model) | Y | — | 0.300000 | — | — | — | — | — | — |
| wPBE | PBE SR-XC Functional (HJS Model) | Y | — | 0.400000 | — | — | — | — | — | — |
| wPBE-D3BJ | PBE SR-XC Functional (HJS Model) | Y | — | 0.400000 | — | — | — | — | -D3BJ | Grimme’s -D3 (BJ-damping) Dispersion Correction |
| wPBE-D3MBJ | PBE SR-XC Functional (HJS Model) | Y | — | 0.400000 | — | — | — | — | -D3MBJ | Grimme’s -D3 (BJ-damping, short-range refitted) Dispersion Correction |
| wPBE0 | PBE0 SR-XC Functional (HJS Model) | Y | — | 0.300000 | 0.250000 | — | — | — | — | — |
| wPBE2 | Double-Hybrid PBE LRC Functional | Y | — | 0.300000 | — | 0.500000 | — | — | — | — |
| wPBE_C | Short-Range PBE Correlation Functional | Y | — | — | — | 0.500000 | — | — | — | — |
| wPBE_X | PBE Short-Range GGA Exchange (HJS Model) | Y | — | 0.300000 | — | — | — | — | — | — |
| wPBEsol | PBEsol SR-XC Functional (HJS Model) | Y | — | 0.400000 | — | — | — | — | — | — |
| wPBEsol0 | PBEsol0 SR-XC Functional (HJS Model) | Y | — | 0.300000 | 0.250000 | — | — | — | — | — |
| wPBEsol_X | PBEsol Short-Range GGA Exchange (HJS Model) | Y | — | 0.300000 | — | — | — | — | — | — |
| wPW92_C | Short-Range PW92 Correlation Functional | Y | — | — | — | 0.300000 | — | — | — | — |
| wSVWN | LSDA SR-XC Functional | — | — | 0.300000 | — | — | — | — | — | — |
| wS_X | Slater Short-Range LSDA Exchange | — | — | 0.300000 | — | — | — | — | — | — |
Hybrid¶
| Name | Description | GGA? | Meta? | X_LRC? | X_Hybrid? | C_LRC? | C_Hybrid? | C_SCS? SS/OS | Dispersion? | Dispersion Description |
|---|---|---|---|---|---|---|---|---|---|---|
| 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 |
| B2PLYP-D3M | B2PLYP Double Hybrid Exchange-Correlation Functional | Y | — | — | 0.530000 | — | 0.270000 | — | -D3MZERO | Grimme’s -D3 (zero-damping, short-range refitted) Dispersion Correction |
| B2PLYP-D3MBJ | B2PLYP Double Hybrid Exchange-Correlation Functional | Y | — | — | 0.530000 | — | 0.270000 | — | -D3MBJ | Grimme’s -D3 (BJ-damping, short-range refitted) Dispersion Correction |
| B3LYP | B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA) | Y | — | — | 0.200000 | — | — | — | — | — |
| B3LYP-CHG | B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA) | Y | — | — | 0.200000 | — | — | — | -CHG | Chai and Head-Gordon Dispersion Correction |
| B3LYP-D | B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA) | Y | — | — | 0.200000 | — | — | — | -D2 | Grimme’s -D2 Dispersion Correction |
| B3LYP-D1 | B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA) | Y | — | — | 0.200000 | — | — | — | -D1 | Grimme’s -D1 Dispersion Correction |
| B3LYP-D3 | B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA) | Y | — | — | 0.200000 | — | — | — | -D3ZERO | Grimme’s -D3 (zero-damping) Dispersion Correction |
| B3LYP-D3BJ | B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA) | Y | — | — | 0.200000 | — | — | — | -D3BJ | Grimme’s -D3 (BJ-damping) Dispersion Correction |
| B3LYP-D3M | B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA) | Y | — | — | 0.200000 | — | — | — | -D3MZERO | Grimme’s -D3 (zero-damping, short-range refitted) Dispersion Correction |
| B3LYP-D3MBJ | B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA) | Y | — | — | 0.200000 | — | — | — | -D3MBJ | Grimme’s -D3 (BJ-damping, short-range refitted) Dispersion Correction |
| B3LYP5 | B3LYP5 Hybrid-GGA Exchange-Correlation Functional (VWN5) | Y | — | — | 0.200000 | — | — | — | — | — |
| B3LYP5-D | B3LYP5 Hybrid-GGA Exchange-Correlation Functional (VWN5) | Y | — | — | 0.200000 | — | — | — | -D2 | Grimme’s -D2 Dispersion Correction |
| B3LYP5-D3 | B3LYP5 Hybrid-GGA Exchange-Correlation Functional (VWN5) | Y | — | — | 0.200000 | — | — | — | -D3ZERO | Grimme’s -D3 (zero-damping) Dispersion Correction |
| B3LYP5-D3BJ | B3LYP5 Hybrid-GGA Exchange-Correlation Functional (VWN5) | Y | — | — | 0.200000 | — | — | — | -D3BJ | Grimme’s -D3 (BJ-damping) Dispersion Correction |
| B3LYP5-D3M | B3LYP5 Hybrid-GGA Exchange-Correlation Functional (VWN5) | Y | — | — | 0.200000 | — | — | — | -D3MZERO | Grimme’s -D3 (zero-damping, short-range refitted) Dispersion Correction |
| B3LYP5-D3MBJ | B3LYP5 Hybrid-GGA Exchange-Correlation Functional (VWN5) | Y | — | — | 0.200000 | — | — | — | -D3MBJ | Grimme’s -D3 (BJ-damping, short-range refitted) 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 (VWN1-RPA) | Y | — | — | 0.200000 | — | — | — | -D1 | Grimme’s -D1 Dispersion Correction |
| HF+D | — | — | — | 1.000000 | — | — | — | -DAS2010 | Podeszwa and Szalewicz Dispersion Correction | |
| HF_X | Hartree-Fock Exchange Functional | — | — | — | 1.000000 | — | — | — | — | — |
| 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 |
| PBE0-D3M | PBE0 Hybrid GGA Exchange-Correlation Functional | Y | — | — | 0.250000 | — | — | — | -D3MZERO | Grimme’s -D3 (zero-damping, short-range refitted) Dispersion Correction |
| PBE0-D3MBJ | PBE0 Hybrid GGA Exchange-Correlation Functional | Y | — | — | 0.250000 | — | — | — | -D3MBJ | Grimme’s -D3 (BJ-damping, short-range refitted) 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-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 | — | — | — | — | — |
Double-Hybrid¶
| Name | Description | GGA? | Meta? | X_LRC? | X_Hybrid? | C_LRC? | C_Hybrid? | C_SCS? SS/OS | Dispersion? | Dispersion Description |
|---|---|---|---|---|---|---|---|---|---|---|
| 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 |
| B2PLYP-D3M | B2PLYP Double Hybrid Exchange-Correlation Functional | Y | — | — | 0.530000 | — | 0.270000 | — | -D3MZERO | Grimme’s -D3 (zero-damping, short-range refitted) Dispersion Correction |
| B2PLYP-D3MBJ | B2PLYP Double Hybrid Exchange-Correlation Functional | Y | — | — | 0.530000 | — | 0.270000 | — | -D3MBJ | Grimme’s -D3 (BJ-damping, short-range refitted) Dispersion Correction |
| PBE0-2 | PBE0-2 Double Hydrid Exchange-Correlation Functional | Y | — | — | 0.793701 | — | 0.500000 | — | — | — |
SCS Double-Hybrid¶
Dispersion-Corrected¶
| Name | Description | S6 | S8 | SR6 | ALPHA6 | A1 | A2 | Dispersion? | Dispersion Description |
|---|---|---|---|---|---|---|---|---|---|
| B2PLYP-D | B2PLYP Double Hybrid Exchange-Correlation Functional | 0.55000 | — | — | 20.00000 | — | — | -D2 | Grimme’s -D2 Dispersion Correction |
| B2PLYP-D3 | B2PLYP Double Hybrid Exchange-Correlation Functional | 0.64000 | 1.02200 | 1.42700 | 14.00000 | — | — | -D3ZERO | Grimme’s -D3 (zero-damping) Dispersion Correction |
| B2PLYP-D3BJ | B2PLYP Double Hybrid Exchange-Correlation Functional | 0.64000 | 0.91470 | — | — | 0.30650 | 5.05700 | -D3BJ | Grimme’s -D3 (BJ-damping) Dispersion Correction |
| B2PLYP-D3M | B2PLYP Double Hybrid Exchange-Correlation Functional | 0.64000 | 0.71754 | 1.31313 | 0.01604 | — | — | -D3MZERO | Grimme’s -D3 (zero-damping, short-range refitted) Dispersion Correction |
| B2PLYP-D3MBJ | B2PLYP Double Hybrid Exchange-Correlation Functional | 0.64000 | 0.67282 | — | — | 0.48643 | 3.65647 | -D3MBJ | Grimme’s -D3 (BJ-damping, short-range refitted) Dispersion Correction |
| B3LYP-CHG | B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA) | 1.00000 | — | — | 6.00000 | — | — | -CHG | Chai and Head-Gordon Dispersion Correction |
| B3LYP-D | B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA) | 1.05000 | — | — | 20.00000 | — | — | -D2 | Grimme’s -D2 Dispersion Correction |
| B3LYP-D1 | B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA) | 1.05000 | — | — | 23.00000 | — | — | -D1 | Grimme’s -D1 Dispersion Correction |
| B3LYP-D3 | B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA) | 1.00000 | 1.70300 | 1.26100 | 14.00000 | — | — | -D3ZERO | Grimme’s -D3 (zero-damping) Dispersion Correction |
| B3LYP-D3BJ | B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA) | 1.00000 | 1.98890 | — | — | 0.39810 | 4.42110 | -D3BJ | Grimme’s -D3 (BJ-damping) Dispersion Correction |
| B3LYP-D3M | B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA) | 1.00000 | 1.53298 | 1.33815 | 0.01399 | — | — | -D3MZERO | Grimme’s -D3 (zero-damping, short-range refitted) Dispersion Correction |
| B3LYP-D3MBJ | B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA) | 1.00000 | 1.46668 | — | — | 0.27867 | 4.60631 | -D3MBJ | Grimme’s -D3 (BJ-damping, short-range refitted) Dispersion Correction |
| B3LYP5-D | B3LYP5 Hybrid-GGA Exchange-Correlation Functional (VWN5) | 1.05000 | — | — | 20.00000 | — | — | -D2 | Grimme’s -D2 Dispersion Correction |
| B3LYP5-D3 | B3LYP5 Hybrid-GGA Exchange-Correlation Functional (VWN5) | 1.00000 | 1.70300 | 1.26100 | 14.00000 | — | — | -D3ZERO | Grimme’s -D3 (zero-damping) Dispersion Correction |
| B3LYP5-D3BJ | B3LYP5 Hybrid-GGA Exchange-Correlation Functional (VWN5) | 1.00000 | 1.98890 | — | — | 0.39810 | 4.42110 | -D3BJ | Grimme’s -D3 (BJ-damping) Dispersion Correction |
| B3LYP5-D3M | B3LYP5 Hybrid-GGA Exchange-Correlation Functional (VWN5) | 1.00000 | 1.53298 | 1.33815 | 0.01399 | — | — | -D3MZERO | Grimme’s -D3 (zero-damping, short-range refitted) Dispersion Correction |
| B3LYP5-D3MBJ | B3LYP5 Hybrid-GGA Exchange-Correlation Functional (VWN5) | 1.00000 | 1.46668 | — | — | 0.27867 | 4.60631 | -D3MBJ | Grimme’s -D3 (BJ-damping, short-range refitted) Dispersion Correction |
| B97-D | B97-D Pure-GGA Exchange-Correlation Functional | 1.25000 | — | — | 20.00000 | — | — | -D2 | Grimme’s -D2 Dispersion Correction |
| B97-D3 | B97-D Pure-GGA Exchange-Correlation Functional | 1.00000 | 0.90900 | 0.89200 | 14.00000 | — | — | -D3ZERO | Grimme’s -D3 (zero-damping) Dispersion Correction |
| B97-D3BJ | B97-D Pure-GGA Exchange-Correlation Functional | 1.00000 | 2.26090 | — | — | 0.55450 | 3.22970 | -D3BJ | Grimme’s -D3 (BJ-damping) Dispersion Correction |
| B97-D3M | B97-D Pure-GGA Exchange-Correlation Functional | 1.00000 | 1.02008 | 1.15181 | 0.03596 | — | — | -D3MZERO | Grimme’s -D3 (zero-damping, short-range refitted) Dispersion Correction |
| B97-D3MBJ | B97-D Pure-GGA Exchange-Correlation Functional | 1.00000 | 1.20699 | — | — | 0.24018 | 3.86443 | -D3MBJ | Grimme’s -D3 (BJ-damping, short-range refitted) Dispersion Correction |
| BLYP-D | BLYP GGA Exchange-Correlation Functional | 1.20000 | — | — | 20.00000 | — | — | -D2 | Grimme’s -D2 Dispersion Correction |
| BLYP-D1 | B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA) | 1.20000 | — | — | 23.00000 | — | — | -D1 | Grimme’s -D1 Dispersion Correction |
| BLYP-D3 | BLYP GGA Exchange-Correlation Functional | 1.00000 | 1.68200 | 1.09400 | 14.00000 | — | — | -D3ZERO | Grimme’s -D3 (zero-damping) Dispersion Correction |
| BLYP-D3BJ | BLYP GGA Exchange-Correlation Functional | 1.00000 | 2.69960 | — | — | 0.42980 | 4.23590 | -D3BJ | Grimme’s -D3 (BJ-damping) Dispersion Correction |
| BLYP-D3M | BLYP GGA Exchange-Correlation Functional | 1.00000 | 1.84169 | 1.27964 | 0.01437 | — | — | -D3MZERO | Grimme’s -D3 (zero-damping, short-range refitted) Dispersion Correction |
| BLYP-D3MBJ | BLYP GGA Exchange-Correlation Functional | 1.00000 | 1.87501 | — | — | 0.44849 | 3.61068 | -D3MBJ | Grimme’s -D3 (BJ-damping, short-range refitted) Dispersion Correction |
| BP86-D | BP86 GGA Exchange-Correlation Functional | 1.05000 | — | — | 20.00000 | — | — | -D2 | Grimme’s -D2 Dispersion Correction |
| BP86-D1 | BP86 GGA Exchange-Correlation Functional | 1.05000 | — | — | 23.00000 | — | — | -D1 | Grimme’s -D1 Dispersion Correction |
| BP86-D3 | BP86 GGA Exchange-Correlation Functional | 1.00000 | 1.68300 | 1.13900 | 14.00000 | — | — | -D3ZERO | Grimme’s -D3 (zero-damping) Dispersion Correction |
| BP86-D3BJ | BP86 GGA Exchange-Correlation Functional | 1.00000 | 3.28220 | — | — | 0.39460 | 4.85160 | -D3BJ | Grimme’s -D3 (BJ-damping) Dispersion Correction |
| BP86-D3M | BP86 GGA Exchange-Correlation Functional | 1.00000 | 1.94517 | 1.23346 | — | — | — | -D3MZERO | Grimme’s -D3 (zero-damping, short-range refitted) Dispersion Correction |
| BP86-D3MBJ | BP86 GGA Exchange-Correlation Functional | 1.00000 | 3.14028 | — | — | 0.82185 | 2.72815 | -D3MBJ | Grimme’s -D3 (BJ-damping, short-range refitted) Dispersion Correction |
| HCTH120-D3 | HCTH120 Pure-GGA Exchange-Correlation Functional | 1.00000 | 1.20600 | 1.22100 | 14.00000 | — | — | -D3ZERO | Grimme’s -D3 (zero-damping) Dispersion Correction |
| HCTH120-D3BJ | HCTH120 Pure-GGA Exchange-Correlation Functional | 1.00000 | 1.08210 | — | — | 0.35630 | 4.33590 | -D3BJ | Grimme’s -D3 (BJ-damping) Dispersion Correction |
| HF+D | 1.00000 | — | — | 20.00000 | — | — | -DAS2010 | Podeszwa and Szalewicz Dispersion Correction | |
| M05-2X-D3 | Heavily Parameterized Hybrid Meta-GGA XC Functional | 1.00000 | — | 1.41700 | 14.00000 | — | — | -D3ZERO | Grimme’s -D3 (zero-damping) Dispersion Correction |
| M05-D3 | Heavily Parameterized Hybrid Meta-GGA XC Functional | 1.00000 | 0.59500 | 1.37300 | 14.00000 | — | — | -D3ZERO | Grimme’s -D3 (zero-damping) Dispersion Correction |
| PBE-D | PBE GGA Exchange-Correlation Functional | 0.75000 | — | — | 20.00000 | — | — | -D2 | Grimme’s -D2 Dispersion Correction |
| PBE-D1 | PBE GGA Exchange-Correlation Functional | 0.75000 | 0.90000 | 0.00420 | 23.00000 | 0.80400 | 0.21951 | -D1 | Grimme’s -D1 Dispersion Correction |
| PBE-D3 | PBE GGA Exchange-Correlation Functional | 1.00000 | 0.72200 | 1.21700 | 14.00000 | — | — | -D3ZERO | Grimme’s -D3 (zero-damping) Dispersion Correction |
| PBE-D3BJ | PBE GGA Exchange-Correlation Functional | 1.00000 | 0.78750 | — | — | 0.42890 | 4.44070 | -D3BJ | Grimme’s -D3 (BJ-damping) Dispersion Correction |
| PBE-D3M | PBE GGA Exchange-Correlation Functional | 1.00000 | — | 2.34022 | 0.12943 | — | — | -D3MZERO | Grimme’s -D3 (zero-damping, short-range refitted) Dispersion Correction |
| PBE-D3MBJ | PBE GGA Exchange-Correlation Functional | 1.00000 | 0.35894 | — | — | 0.01209 | 5.93895 | -D3MBJ | Grimme’s -D3 (BJ-damping, short-range refitted) Dispersion Correction |
| PBE0-D | PBE0 Hybrid GGA Exchange-Correlation Functional | 0.60000 | — | — | 20.00000 | — | — | -D2 | Grimme’s -D2 Dispersion Correction |
| PBE0-D3 | PBE0 Hybrid GGA Exchange-Correlation Functional | 1.00000 | 0.92800 | 1.28700 | 14.00000 | — | — | -D3ZERO | Grimme’s -D3 (zero-damping) Dispersion Correction |
| PBE0-D3BJ | PBE0 Hybrid GGA Exchange-Correlation Functional | 1.00000 | 1.21770 | — | — | 0.41450 | 4.85930 | -D3BJ | Grimme’s -D3 (BJ-damping) Dispersion Correction |
| PBE0-D3M | PBE0 Hybrid GGA Exchange-Correlation Functional | 1.00000 | 0.00008 | 2.07795 | 0.11675 | — | — | -D3MZERO | Grimme’s -D3 (zero-damping, short-range refitted) Dispersion Correction |
| PBE0-D3MBJ | PBE0 Hybrid GGA Exchange-Correlation Functional | 1.00000 | 0.52882 | — | — | 0.00791 | 6.16233 | -D3MBJ | Grimme’s -D3 (BJ-damping, short-range refitted) Dispersion Correction |
| WPBE-D3 | PBE SR-XC Functional (HJS Model) | 1.00000 | 1.27900 | 1.35500 | 14.00000 | — | — | -D3ZERO | Grimme’s -D3 (zero-damping) Dispersion Correction |
| WPBE-D3M | PBE SR-XC Functional (HJS Model) | 1.00000 | 1.28062 | 1.36636 | 0.00316 | — | — | -D3MZERO | Grimme’s -D3 (zero-damping, short-range refitted) Dispersion Correction |
| dlDF+D | Dispersionless Hybrid Meta-GGA XC Functional | 1.00000 | — | — | — | — | — | -DAS2010 | Podeszwa and Szalewicz Dispersion Correction |
| dlDF+D09 | Dispersionless Hybrid Meta-GGA XC Functional | 1.00000 | — | — | — | — | — | -DAS2009 | Podeszwa and Szalewicz Dispersion Correction |
| wB97X-D | Parameterized Hybrid LRC B97 GGA XC Functional with Dispersion | 1.00000 | — | — | 6.00000 | — | — | -CHG | Chai and Head-Gordon Dispersion Correction |
| wPBE-D3BJ | PBE SR-XC Functional (HJS Model) | 1.00000 | 1.85410 | — | — | 0.39190 | 5.08970 | -D3BJ | Grimme’s -D3 (BJ-damping) Dispersion Correction |
| wPBE-D3MBJ | PBE SR-XC Functional (HJS Model) | 1.00000 | 0.90656 | — | — | 0.56376 | 3.59368 | -D3MBJ | Grimme’s -D3 (BJ-damping, short-range refitted) Dispersion Correction |