DFT Functionals¶
| Name | Description | GGA? | Meta? | X_LRC? | X_Hybrid? | C_LRC? | C_Hybrid? | Dispersion? | Dispersion Description |
|---|---|---|---|---|---|---|---|---|---|
| B3LYP | B3LYP Hybrid-GGA Exchange-Correlation Functional | Y | — | — | 0.200000 | — | — | — | — |
| B3LYP-D | B3LYP Hybrid-GGA Exchange-Correlation Functional | Y | — | — | 0.200000 | — | — | -D2 | Grimme’s -D2 Dispersion Correction |
| B3LYP5 | B3LYP5 Hybrid-GGA Exchange-Correlation Functional | Y | — | — | 0.200000 | — | — | — | — |
| B3LYP5-D | B3LYP5 Hybrid-GGA Exchange-Correlation Functional | Y | — | — | 0.200000 | — | — | -D2 | Grimme’s -D2 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 |
| BLYP | BLYP GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — |
| BLYP-D | BLYP GGA Exchange-Correlation Functional | Y | — | — | — | — | — | -D2 | Grimme’s -D2 Dispersion Correction |
| BP86 | BP86 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — |
| 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 | — | — | — | — | — | — | — |
| HCTH147 | HCTH147 Pure-GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — |
| HCTH407 | HCTH407 Pure-GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — |
| 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 | — | — | — | — |
| 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 |
| PBE0 | PBE0 Hybrid GGA Exchange-Correlation Functional | Y | — | — | 0.250000 | — | — | — | — |
| 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 | — | — | — | — | — | — | — |
| PW92_C | — | — | — | — | — | — | — | — | |
| PZ81_C | PZ81 Correlation | — | — | — | — | — | — | — | — |
| SVWN | SVWN3 (RPA) LSDA Functional | — | — | — | — | — | — | — | — |
| S_X | Slater LSDA Exchange | — | — | — | — | — | — | — | — |
| VWN3RPA_C | VWN3 (RPA) LSDA Correlation | — | — | — | — | — | — | — | — |
| VWN3_C | VWN3 LSDA Correlation | — | — | — | — | — | — | — | — |
| VWN5RPA_C | VWN5 (RPA) LSDA Correlation | — | — | — | — | — | — | — | — |
| VWN5_C | VWN5 LSDA Correlation | — | — | — | — | — | — | — | — |
| 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 | — | — | — | — | — |
| wPBE0 | PBE0 SR-XC Functional (HJS Model) | Y | — | 0.300000 | 0.250000 | — | — | — | — |
| 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 | — | — | — | — | — |
| wSVWN | LSDA SR-XC Functional | — | — | 0.300000 | — | — | — | — | — |
| wS_X | Slater Short-Range LSDA Exchange | — | — | 0.300000 | — | — | — | — | — |
| Name | Description | GGA? | Meta? | X_LRC? | X_Hybrid? | C_LRC? | C_Hybrid? | Dispersion? | Dispersion Description |
|---|---|---|---|---|---|---|---|---|---|
| B3LYP | B3LYP Hybrid-GGA Exchange-Correlation Functional | Y | — | — | 0.200000 | — | — | — | — |
| B3LYP-D | B3LYP Hybrid-GGA Exchange-Correlation Functional | Y | — | — | 0.200000 | — | — | -D2 | Grimme’s -D2 Dispersion Correction |
| B3LYP5 | B3LYP5 Hybrid-GGA Exchange-Correlation Functional | Y | — | — | 0.200000 | — | — | — | — |
| B3LYP5-D | B3LYP5 Hybrid-GGA Exchange-Correlation Functional | Y | — | — | 0.200000 | — | — | -D2 | Grimme’s -D2 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 |
| BLYP | BLYP GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — |
| BLYP-D | BLYP GGA Exchange-Correlation Functional | Y | — | — | — | — | — | -D2 | Grimme’s -D2 Dispersion Correction |
| BP86 | BP86 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — |
| 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 | — | — | — | — | — | — | — |
| HCTH147 | HCTH147 Pure-GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — |
| HCTH407 | HCTH407 Pure-GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — |
| 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 | — | — | — | — |
| 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 |
| PBE0 | PBE0 Hybrid GGA Exchange-Correlation Functional | Y | — | — | 0.250000 | — | — | — | — |
| 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 | — | — | — | — | — | — | — |
| 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 | — | — | — | — | — |
| wPBE0 | PBE0 SR-XC Functional (HJS Model) | Y | — | 0.300000 | 0.250000 | — | — | — | — |
| 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 | — | — | — | — | — |
| Name | Description | GGA? | Meta? | X_LRC? | X_Hybrid? | C_LRC? | C_Hybrid? | 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 | — | — | — | — |
| Name | Description | GGA? | Meta? | X_LRC? | X_Hybrid? | C_LRC? | C_Hybrid? | Dispersion? | Dispersion Description |
|---|---|---|---|---|---|---|---|---|---|
| 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 | — | — | — | — | — |
| wPBE0 | PBE0 SR-XC Functional (HJS Model) | Y | — | 0.300000 | 0.250000 | — | — | — | — |
| 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 | — | — | — | — | — |
| wSVWN | LSDA SR-XC Functional | — | — | 0.300000 | — | — | — | — | — |
| wS_X | Slater Short-Range LSDA Exchange | — | — | 0.300000 | — | — | — | — | — |
| Name | Description | GGA? | Meta? | X_LRC? | X_Hybrid? | C_LRC? | C_Hybrid? | Dispersion? | Dispersion Description |
|---|---|---|---|---|---|---|---|---|---|
| B3LYP | B3LYP Hybrid-GGA Exchange-Correlation Functional | Y | — | — | 0.200000 | — | — | — | — |
| B3LYP-D | B3LYP Hybrid-GGA Exchange-Correlation Functional | Y | — | — | 0.200000 | — | — | -D2 | Grimme’s -D2 Dispersion Correction |
| B3LYP5 | B3LYP5 Hybrid-GGA Exchange-Correlation Functional | Y | — | — | 0.200000 | — | — | — | — |
| B3LYP5-D | B3LYP5 Hybrid-GGA Exchange-Correlation Functional | Y | — | — | 0.200000 | — | — | -D2 | Grimme’s -D2 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 | — | — | — | — |
| 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 | — | — | — | — |
| PBE0 | PBE0 Hybrid GGA Exchange-Correlation Functional | Y | — | — | 0.250000 | — | — | — | — |
| 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 | — | — | — | — |
| Name | Description | GGA? | Meta? | X_LRC? | X_Hybrid? | C_LRC? | C_Hybrid? | Dispersion? | Dispersion Description |
|---|---|---|---|---|---|---|---|---|---|
| B3LYP-D | B3LYP Hybrid-GGA Exchange-Correlation Functional | Y | — | — | 0.200000 | — | — | -D2 | Grimme’s -D2 Dispersion Correction |
| B3LYP5-D | B3LYP5 Hybrid-GGA Exchange-Correlation Functional | Y | — | — | 0.200000 | — | — | -D2 | Grimme’s -D2 Dispersion Correction |
| B97-D | B97-D Pure-GGA Exchange-Correlation Functional | Y | — | — | — | — | — | -D2 | Grimme’s -D2 Dispersion Correction |
| BLYP-D | BLYP GGA Exchange-Correlation Functional | Y | — | — | — | — | — | -D2 | Grimme’s -D2 Dispersion Correction |
| PBE-D | PBE GGA Exchange-Correlation Functional | Y | — | — | — | — | — | -D2 | Grimme’s -D2 Dispersion Correction |
| wB97X-D | Parameterized Hybrid LRC B97 GGA XC Functional with Dispersion | Y | — | 0.200000 | 0.222036 | — | — | -CHG | Chai and Head-Gordon Dispersion Correction |