DFT Functionals¶
All Available¶
| 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-D3BJ | B1LYP-d3bj 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-D3BJ | 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-D3BJ | B2PLYP Double Hybrid Exchange-Correlation Functional | Y | — | — | 0.530000 | — | 0.270000 | — | Y | |
| B2PLYP-D3MBJ | B2PLYP Double Hybrid Exchange-Correlation Functional | Y | — | — | 0.530000 | — | 0.270000 | — | Y | |
| B2PLYP-NL | B2PLYP Double Hybrid Exchange-Correlation Functional | Y | — | — | 0.530000 | — | 0.270000 | — | — | — |
| B3LYP | B3LYP Hyb-GGA Exchange-Correlation Functional | Y | — | — | 0.200000 | — | — | — | — | — |
| B3LYP-D3BJ | B3LYP-d3bj Hyb-GGA Exchange-Correlation Functional | Y | — | — | 0.200000 | — | — | — | Y | |
| B3LYP-D3MBJ | B3LYP-d3mbj Hyb-GGA Exchange-Correlation Functional | Y | — | — | 0.200000 | — | — | — | Y | |
| 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-D3BJ | B3P86-d3bj Hyb-GGA Exchange-Correlation Functional | Y | — | — | 0.200000 | — | — | — | Y | |
| B3PW91 | B3PW91 Hyb-GGA Exchange-Correlation Functional | Y | — | — | 0.200000 | — | — | — | — | — |
| B3PW91-D3BJ | B3PW91-d3bj 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 | — | — | — | — | — |
| B86BPBE | B86BPBE GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| B88B95 | B88B95 Hyb-GGA Exchange-Correlation Functional | Y | Y | — | 0.280000 | — | — | — | — | — |
| B88B95-D3BJ | B88B95-d3bj 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-D3BJ | B97-1-d3bj 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-D3BJ | B97-2-d3bj Hyb-GGA Exchange-Correlation Functional | Y | — | — | 0.210000 | — | — | — | Y | |
| B97-3 | B97-3 Hyb-GGA Exchange-Correlation Functional | Y | — | — | 0.269288 | — | — | — | — | — |
| B97-D | B97-D GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| B97-D3BJ | B97-D3BJ GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| B97-D3MBJ | B97-D3MBJ GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| B97-GGA1 | B97-GGA1 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| B97-K | B97-K Hyb-GGA Exchange-Correlation Functional | Y | — | — | 0.420000 | — | — | — | — | — |
| B97M-D3BJ | B97M-V with D3(BJ) instead of VV10 dispersion | Y | Y | — | — | — | — | — | Y | |
| B97M-V | B97M-V GGA Exchange-Correlation Functional | Y | Y | — | — | — | — | — | — | — |
| 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 | — | — | — | — | — |
| BLYP | BLYP GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| BLYP-D3BJ | BLYP GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| BLYP-D3MBJ | BLYP GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| BLYP-NL | BLYP GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| BOP | BOP GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| BOP-D3BJ | BOP GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| BP86 | BP86 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| BP86-D3BJ | BP86 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| BP86-D3MBJ | BP86 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| BP86-NL | BP86 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| CAM-B3LYP | CAM-B3LYP Hyb-GGA Exchange-Correlation Functional | Y | — | 0.330000 | 0.190000 | — | — | — | — | — |
| CAM-B3LYP-D3BJ | CAM-B3LYP-d3bj Hyb-GGA Exchange-Correlation Functional | Y | — | 0.330000 | 0.190000 | — | — | — | Y | |
| 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-D3BJ | 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-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 | — | — |
| EDF1 | EDF1 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| EDF2 | EDF2 Hyb-GGA Exchange-Correlation Functional | Y | — | — | 0.169500 | — | — | — | — | — |
| FT97 | FT97 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| GAM | GAM GGA Minessota Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| HCTH120 | HCTH120 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| HCTH120-D3BJ | HCTH120-d3bj GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| HCTH147 | HCTH147 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| HCTH407 | HCTH407 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| HCTH407-D3BJ | HCTH407-d3bj GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| HCTH407P | HCTH407P GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| HCTH93 | HCTH93 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| HCTHP14 | HCTHP14 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| HCTHP76 | HCTHP76 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| HF | — | — | — | 1.000000 | — | — | — | — | — | |
| HF+D | — | — | — | 1.000000 | — | — | — | — | — | |
| HF-D3BJ | — | — | — | 1.000000 | — | — | — | Y | ||
| HF-NL | 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-D3BJ | HSE03-d3bj Hyb-GGA Exchange-Correlation Functional | Y | — | 0.106066 | 0.250000 | — | — | — | Y | |
| HSE06 | HSE06 Hyb-GGA Exchange-Correlation Functional | Y | — | 0.110000 | 0.250000 | — | — | — | — | — |
| HSE06-D3BJ | HSE06-d3bj Hyb-GGA Exchange-Correlation Functional | Y | — | 0.110000 | 0.250000 | — | — | — | Y | |
| KSDT | KSDT Exchange-Correlation Functional | — | — | — | — | — | — | — | — | — |
| KT2 | KT2 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| LC-VV10 | LC-VV10 GGA Exchange-Correlation Functional | Y | — | 0.450000 | — | — | — | — | — | — |
| LRC-WPBE | LRC-WPBE GGA Exchange-Correlation Functional | Y | — | 0.300000 | — | — | — | — | — | — |
| LRC-WPBEH | LRC-wPBEh Hyb-GGA Exchange-Correlation Functional | Y | — | 0.200000 | 0.200000 | — | — | — | — | — |
| M05 | M05 Meta-GGA XC Functional | Y | Y | — | 0.280000 | — | — | — | — | — |
| M05-2X | Heavily Parameterized Hybrid M05-2X Meta-GGA XC Functional | Y | Y | — | 0.560000 | — | — | — | — | — |
| M06 | M06 Meta-GGA XC Functional | Y | Y | — | 0.270000 | — | — | — | — | — |
| M06-2X | Hybrid M06-2X Meta-GGA XC Functional | Y | Y | — | 0.540000 | — | — | — | — | — |
| M06-HF | Minnesota M06-HF Hybrid XC Functional | Y | Y | — | 1.000000 | — | — | — | — | — |
| M06-L | M06-L Meta-GGA XC Functional | Y | Y | — | — | — | — | — | — | — |
| M08-HX | Minnesota M08-HX Hybrid XC Functional | Y | Y | — | 0.522300 | — | — | — | — | — |
| M08-SO | Minnesota M08-SO Hybrid XC Functional | Y | Y | — | 0.567900 | — | — | — | — | — |
| M11 | M11 Meta-GGA XC Functional | Y | Y | 0.250000 | 0.428000 | — | — | — | — | — |
| M11-D3BJ | M11 Meta-GGA XC Functional | Y | Y | 0.250000 | 0.428000 | — | — | — | Y | |
| M11-L | M11-L Meta-GGA XC Functional | Y | Y | — | — | — | — | — | — | — |
| M11-L-D3BJ | M11-L Meta-GGA XC Functional | Y | Y | — | — | — | — | — | Y | |
| MB3LYP-RC04 | MB3LYP-RC04 Hyb-GGA Exchange-Correlation Functional | Y | — | — | 0.200000 | — | — | — | — | — |
| MGGA_MS0 | MGGA_MS0 Meta-GGA XC Functional | Y | Y | — | — | — | — | — | — | — |
| MGGA_MS1 | MGGA_MS1 Meta-GGA XC Functional | Y | Y | — | — | — | — | — | — | — |
| MGGA_MS2 | MGGA_MS2 Meta-GGA XC Functional | Y | Y | — | — | — | — | — | — | — |
| MGGA_MS2H | MGGA_MS2h Hybrid Meta-GGA XC Functional | Y | Y | — | 0.090000 | — | — | — | — | — |
| MGGA_MVS | MGGA_MVS Meta-GGA XC Functional | Y | Y | — | — | — | — | — | — | — |
| MGGA_MVSH | MGGA_MV2h Hybrid Meta-GGA XC Functional | Y | Y | — | 0.250000 | — | — | — | — | — |
| MN12-L | MN12-L Meta-GGA XC Functional | Y | Y | — | — | — | — | — | — | — |
| MN12-L-D3BJ | MN12-L Meta-GGA XC Functional | Y | Y | — | — | — | — | — | Y | |
| MN12-SX | MN12-SX Meta-GGA Hybrid Screened Exchange-Correlation Functional | Y | Y | 0.110000 | 0.250000 | — | — | — | — | — |
| MN12-SX-D3BJ | 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-D3BJ | MN15 Hybrid Meta-GGA Exchange-Correlation Functional | Y | Y | — | 0.440000 | — | — | — | Y | |
| MN15-L | MN15-L Meta-GGA XC Functional | Y | Y | — | — | — | — | — | — | — |
| MOHLYP | MOHLYP GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| MOHLYP2 | MOHLYP2 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| MPW1B95 | mPW1B95 Hyb-GGA Exchange-Correlation Functional | Y | Y | — | 0.310000 | — | — | — | — | — |
| MPW1B95-D3BJ | mPW1B95-d3bj 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 | — | — | — | — | — |
| MPW1PBE | mPW1PBE Hybrid GGA Exchange-Correlation Functional | Y | — | — | 0.250000 | — | — | — | — | — |
| MPW1PW | mPW1PW Hyb-GGA Exchange-Correlation Functional | Y | — | — | 0.250000 | — | — | — | — | — |
| MPW1PW-D3BJ | mPW1PW-d3bj 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-D3BJ | mPWB1K-d3bj Hyb-GGA Exchange-Correlation Functional | Y | Y | — | 0.440000 | — | — | — | Y | |
| MPWLYP1M | mPWLYP1M Hyb-GGA Exchange-Correlation Functional | Y | — | — | 0.050000 | — | — | — | — | — |
| MPWLYP1W | mPWLYP1W GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| MPWPW | mPWPW GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| N12 | N12 nonseparable GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| N12-D3BJ | N12 nonseparable GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| N12-SX | N12-SX Hybrid nonseparable GGA Exchange-Correlation Functional | Y | — | 0.110000 | 0.250000 | — | — | — | — | — |
| N12-SX-D3BJ | 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-D3BJ | O3LYP-d3bj Hyb-GGA Exchange-Correlation Functional | Y | — | — | 0.116100 | — | — | — | Y | |
| OBLYP-D | OBLYP-D GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| OP-PBE | BP86 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| OPBE-D | OPBE-D GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| OPWLYP-D | OPWLYP-D GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| OTPSS-D | OTPSS-D GGA Exchange-Correlation Functional | Y | Y | — | — | — | — | — | Y | |
| PBE | PBE GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| PBE-D3BJ | PBE GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| PBE-D3MBJ | PBE GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| PBE-NL | PBE GGA Exchange-Correlation Functional | 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-D3BJ | PBE0-d3bj Hyb-GGA Exchange-Correlation Functional | Y | — | — | 0.250000 | — | — | — | Y | |
| PBE0-D3MBJ | PBE0-d3mbj Hyb-GGA Exchange-Correlation Functional | Y | — | — | 0.250000 | — | — | — | Y | |
| PBE0-DH | PBE0-DH Double Hybrid Exchange-Correlation Functional | Y | — | — | 0.500000 | — | 0.125000 | — | Y | |
| PBE0-NL | PBE0-nl Hyb-GGA Exchange-Correlation Functional | Y | — | — | 0.250000 | — | — | — | — | — |
| PBE1W | PBE1W GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| 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 | — | — | — | — | — |
| PBELYP1W | PBELYP1W GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| PKZB | PKZB Meta-GGA XC Functional | Y | Y | — | — | — | — | — | — | — |
| PTPSS | PTPSS SOS Double Hybrid XC Functional | Y | Y | — | 0.500000 | — | 1.000000 | 0.000000 / 0.375000 | — | — |
| PTPSS-D3BJ | 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-D3BJ | PW6B95 Hybrid Meta-GGA XC Functional | Y | Y | — | 0.280000 | — | — | — | Y | |
| PW86B95 | PW86B95 Hyb-GGA Exchange-Correlation Functional | Y | Y | — | 0.290000 | — | — | — | — | — |
| PW86PBE | PW86PBE GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| PW91 | PW91 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| PW91-D3BJ | PW91 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| PWB6K | PWB6K Hyb-GGA Exchange-Correlation Functional | Y | Y | — | 0.460000 | — | — | — | — | — |
| PWB6K-D3BJ | PWB6K-d3bj 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-D3BJ | 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 | — | — |
| REVB3LYP | revB3LYP Hyb-GGA Exchange-Correlation Functional | Y | — | — | 0.200000 | — | — | — | — | — |
| REVPBE | revPBE GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| REVPBE-D3BJ | revPBE GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| REVPBE-NL | revPBE GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| REVPBE0 | revPBE0 Hybrid GGA Exchange-Correlation Functional | Y | — | — | 0.250000 | — | — | — | — | — |
| REVPBE0-D3BJ | revPBE0 Hybrid GGA Exchange-Correlation Functional | Y | — | — | 0.250000 | — | — | — | Y | |
| REVPBE0-NL | revPBE0 Hybrid GGA Exchange-Correlation Functional | Y | — | — | 0.250000 | — | — | — | — | — |
| REVTPSS | revised TPSS Meta-GGA XC Functional | Y | Y | — | — | — | — | — | — | — |
| REVTPSS-D3BJ | revised TPSS Meta-GGA XC Functional | Y | Y | — | — | — | — | — | Y | |
| REVTPSS-NL | revised TPSS Meta-GGA XC Functional | Y | Y | — | — | — | — | — | — | — |
| REVTPSSH | revTPSSh Hyb-GGA Exchange-Correlation Functional | Y | Y | — | 0.100000 | — | — | — | — | — |
| REVTPSSH-D3BJ | revTPSSh-d3bj Hyb-GGA Exchange-Correlation Functional | Y | Y | — | 0.100000 | — | — | — | Y | |
| RPBE | RPBE GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| RPBE-D3BJ | RPBE GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | 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 | — | — | — | — | — |
| SOGGA | SOGGA Exchange + PBE Correlation Functional | Y | — | — | — | — | — | — | — | — |
| SOGGA11 | SOGGA11 Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| SOGGA11-X | SOGGA11-X Hybrid Exchange-Correlation Functional | Y | — | — | 0.401500 | — | — | — | — | — |
| SOGGA11-X-D3BJ | SOGGA11-X Hybrid Exchange-Correlation Functional | Y | — | — | 0.401500 | — | — | — | Y | |
| SVWN | SVWN3 (RPA) LSDA Functional | — | — | — | — | — | — | — | — | — |
| TETER93 | TETER93 Exchange-Correlation Functional | — | — | — | — | — | — | — | — | — |
| TH-FC | TH-FC GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| TH-FCFO | TH-FCFO GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| TH-FCO | TH-FCO GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| TH-FL | TH-FL GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| TH1 | TH1 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| TH2 | TH2 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| TH3 | TH3 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| TH4 | TH4 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| TPSS | TPSS Meta-GGA XC Functional | Y | Y | — | — | — | — | — | — | — |
| TPSS-D3BJ | TPSS Meta-GGA XC Functional | Y | Y | — | — | — | — | — | Y | |
| TPSS-NL | TPSS Meta-GGA XC Functional | Y | Y | — | — | — | — | — | — | — |
| TPSSH | TPSSh Hyb-GGA Exchange-Correlation Functional | Y | Y | — | 0.100000 | — | — | — | — | — |
| TPSSH-D3BJ | TPSSh-d3bj Hyb-GGA Exchange-Correlation Functional | Y | Y | — | 0.100000 | — | — | — | Y | |
| TPSSH-NL | TPSSh-nl Hyb-GGA Exchange-Correlation Functional | Y | Y | — | 0.100000 | — | — | — | — | — |
| TPSSLYP1W | TPSSLYP1W GGA Exchange-Correlation Functional | Y | Y | — | — | — | — | — | — | — |
| TUNED-CAM-B3LYP | TUNED-CAM-B3LYP Hyb-GGA Exchange-Correlation Functional | Y | — | 0.150000 | 0.079900 | — | — | — | — | — |
| VSXC | VSXC Meta-GGA XC Functional | Y | Y | — | — | — | — | — | — | — |
| VV10 | VV10 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| WB97 | wB97 GGA Exchange-Correlation Functional | Y | — | 0.400000 | — | — | — | — | — | — |
| 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-D3BJ | wB97X-V with D3(BJ) instead of VV10 dispersion | Y | — | 0.300000 | 0.167000 | — | — | — | Y | |
| WB97X-V | wB97X-V Hyb-GGA Exchange-Correlation Functional | Y | — | 0.300000 | 0.167000 | — | — | — | — | — |
| WPBE | PBE SR-XC Functional (HJS Model) | Y | — | 0.400000 | — | — | — | — | — | — |
| WPBE-D3BJ | PBE SR-XC Functional (HJS Model) | Y | — | 0.400000 | — | — | — | — | Y | |
| WPBE-D3MBJ | PBE SR-XC Functional (HJS Model) | Y | — | 0.400000 | — | — | — | — | Y | |
| 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-D3BJ | X3LYP-d3bj Hyb-GGA Exchange-Correlation Functional | Y | — | — | 0.218000 | — | — | — | Y | |
| XB1K | XB1K Hyb-GGA Exchange-Correlation Functional | Y | Y | — | 0.430000 | — | — | — | — | — |
| XLYP | XLYP GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| XLYP-D3BJ | XLYP-d3bj GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| ZLP | ZLP GGA Exchange-Correlation Functional | Y | Y | — | — | — | — | — | — | — |
GGA¶
| Name | Description | GGA? | Meta? | X_LRC? | X_Hybrid? | C_LRC? | C_Hybrid? | C_SCS? SS/OS | Dispersion? | Dispersion Description |
|---|---|---|---|---|---|---|---|---|---|---|
| B86BPBE | B86BPBE GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| B97-D | B97-D GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| B97-D3BJ | B97-D3BJ GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| B97-D3MBJ | B97-D3MBJ GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| B97-GGA1 | B97-GGA1 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| BLYP | BLYP GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| BLYP-D3BJ | BLYP GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| BLYP-D3MBJ | BLYP GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| BLYP-NL | BLYP GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| BOP | BOP GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| BOP-D3BJ | BOP GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| BP86 | BP86 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| BP86-D3BJ | BP86 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| BP86-D3MBJ | BP86 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| BP86-NL | BP86 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| EDF1 | EDF1 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| FT97 | FT97 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| GAM | GAM GGA Minessota Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| HCTH120 | HCTH120 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| HCTH120-D3BJ | HCTH120-d3bj GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| HCTH147 | HCTH147 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| HCTH407 | HCTH407 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| HCTH407-D3BJ | HCTH407-d3bj GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| HCTH407P | HCTH407P GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| HCTH93 | HCTH93 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| HCTHP14 | HCTHP14 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| HCTHP76 | HCTHP76 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| KT2 | KT2 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| MOHLYP | MOHLYP GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| MOHLYP2 | MOHLYP2 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| MPWLYP1W | mPWLYP1W GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| MPWPW | mPWPW GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| N12 | N12 nonseparable GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| N12-D3BJ | N12 nonseparable GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| OBLYP-D | OBLYP-D GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| OP-PBE | BP86 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| OPBE-D | OPBE-D GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| OPWLYP-D | OPWLYP-D GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| PBE | PBE GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| PBE-D3BJ | PBE GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| PBE-D3MBJ | PBE GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| PBE-NL | PBE GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| PBE1W | PBE1W GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| PBELYP1W | PBELYP1W GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| PW86PBE | PW86PBE GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| PW91 | PW91 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| PW91-D3BJ | PW91 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| REVPBE | revPBE GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| REVPBE-D3BJ | revPBE GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| REVPBE-NL | revPBE GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| RPBE | RPBE GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| RPBE-D3BJ | RPBE GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| SOGGA | SOGGA Exchange + PBE Correlation Functional | Y | — | — | — | — | — | — | — | — |
| SOGGA11 | SOGGA11 Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| TH-FC | TH-FC GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| TH-FCFO | TH-FCFO GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| TH-FCO | TH-FCO GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| TH-FL | TH-FL GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| TH1 | TH1 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| TH2 | TH2 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| TH3 | TH3 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| TH4 | TH4 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| VV10 | VV10 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| XLYP | XLYP GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | — |
| XLYP-D3BJ | XLYP-d3bj GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y |
Meta¶
| Name | Description | GGA? | Meta? | X_LRC? | X_Hybrid? | C_LRC? | C_Hybrid? | C_SCS? SS/OS | Dispersion? | Dispersion Description |
|---|---|---|---|---|---|---|---|---|---|---|
| B86B95 | B86B95 Hyb-GGA Exchange-Correlation Functional | Y | Y | — | 0.280000 | — | — | — | — | — |
| B88B95 | B88B95 Hyb-GGA Exchange-Correlation Functional | Y | Y | — | 0.280000 | — | — | — | — | — |
| B88B95-D3BJ | B88B95-d3bj Hyb-GGA Exchange-Correlation Functional | Y | Y | — | 0.280000 | — | — | — | Y | |
| B97M-D3BJ | B97M-V with D3(BJ) instead of VV10 dispersion | Y | Y | — | — | — | — | — | Y | |
| B97M-V | B97M-V GGA Exchange-Correlation Functional | Y | Y | — | — | — | — | — | — | — |
| BB1K | BB1K Hyb-GGA Exchange-Correlation Functional | Y | Y | — | 0.420000 | — | — | — | — | — |
| 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-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 | — | — |
| M05 | M05 Meta-GGA XC Functional | Y | Y | — | 0.280000 | — | — | — | — | — |
| M05-2X | Heavily Parameterized Hybrid M05-2X Meta-GGA XC Functional | Y | Y | — | 0.560000 | — | — | — | — | — |
| M06 | M06 Meta-GGA XC Functional | Y | Y | — | 0.270000 | — | — | — | — | — |
| M06-2X | Hybrid M06-2X Meta-GGA XC Functional | Y | Y | — | 0.540000 | — | — | — | — | — |
| M06-HF | Minnesota M06-HF Hybrid XC Functional | Y | Y | — | 1.000000 | — | — | — | — | — |
| M06-L | M06-L Meta-GGA XC Functional | Y | Y | — | — | — | — | — | — | — |
| M08-HX | Minnesota M08-HX Hybrid XC Functional | Y | Y | — | 0.522300 | — | — | — | — | — |
| M08-SO | Minnesota M08-SO Hybrid XC Functional | Y | Y | — | 0.567900 | — | — | — | — | — |
| M11 | M11 Meta-GGA XC Functional | Y | Y | 0.250000 | 0.428000 | — | — | — | — | — |
| M11-D3BJ | M11 Meta-GGA XC Functional | Y | Y | 0.250000 | 0.428000 | — | — | — | Y | |
| M11-L | M11-L Meta-GGA XC Functional | Y | Y | — | — | — | — | — | — | — |
| M11-L-D3BJ | M11-L Meta-GGA XC Functional | Y | Y | — | — | — | — | — | Y | |
| MGGA_MS0 | MGGA_MS0 Meta-GGA XC Functional | Y | Y | — | — | — | — | — | — | — |
| MGGA_MS1 | MGGA_MS1 Meta-GGA XC Functional | Y | Y | — | — | — | — | — | — | — |
| MGGA_MS2 | MGGA_MS2 Meta-GGA XC Functional | Y | Y | — | — | — | — | — | — | — |
| MGGA_MS2H | MGGA_MS2h Hybrid Meta-GGA XC Functional | Y | Y | — | 0.090000 | — | — | — | — | — |
| MGGA_MVS | MGGA_MVS Meta-GGA XC Functional | Y | Y | — | — | — | — | — | — | — |
| MGGA_MVSH | MGGA_MV2h Hybrid Meta-GGA XC Functional | Y | Y | — | 0.250000 | — | — | — | — | — |
| MN12-L | MN12-L Meta-GGA XC Functional | Y | Y | — | — | — | — | — | — | — |
| MN12-L-D3BJ | MN12-L Meta-GGA XC Functional | Y | Y | — | — | — | — | — | Y | |
| MN12-SX | MN12-SX Meta-GGA Hybrid Screened Exchange-Correlation Functional | Y | Y | 0.110000 | 0.250000 | — | — | — | — | — |
| MN12-SX-D3BJ | 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-D3BJ | MN15 Hybrid Meta-GGA Exchange-Correlation Functional | Y | Y | — | 0.440000 | — | — | — | Y | |
| MN15-L | MN15-L Meta-GGA XC Functional | Y | Y | — | — | — | — | — | — | — |
| MPW1B95 | mPW1B95 Hyb-GGA Exchange-Correlation Functional | Y | Y | — | 0.310000 | — | — | — | — | — |
| MPW1B95-D3BJ | mPW1B95-d3bj Hyb-GGA Exchange-Correlation Functional | Y | Y | — | 0.310000 | — | — | — | Y | |
| MPWB1K | mPWB1K Hyb-GGA Exchange-Correlation Functional | Y | Y | — | 0.440000 | — | — | — | — | — |
| MPWB1K-D3BJ | mPWB1K-d3bj Hyb-GGA Exchange-Correlation Functional | Y | Y | — | 0.440000 | — | — | — | Y | |
| OTPSS-D | OTPSS-D GGA Exchange-Correlation Functional | Y | Y | — | — | — | — | — | Y | |
| PKZB | PKZB Meta-GGA XC Functional | Y | Y | — | — | — | — | — | — | — |
| PTPSS | PTPSS SOS Double Hybrid XC Functional | Y | Y | — | 0.500000 | — | 1.000000 | 0.000000 / 0.375000 | — | — |
| PTPSS-D3BJ | 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-D3BJ | 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-D3BJ | PWB6K-d3bj 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-D3BJ | 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 | — | — |
| REVTPSS | revised TPSS Meta-GGA XC Functional | Y | Y | — | — | — | — | — | — | — |
| REVTPSS-D3BJ | revised TPSS Meta-GGA XC Functional | Y | Y | — | — | — | — | — | Y | |
| REVTPSS-NL | revised TPSS Meta-GGA XC Functional | Y | Y | — | — | — | — | — | — | — |
| REVTPSSH | revTPSSh Hyb-GGA Exchange-Correlation Functional | Y | Y | — | 0.100000 | — | — | — | — | — |
| REVTPSSH-D3BJ | revTPSSh-d3bj Hyb-GGA Exchange-Correlation Functional | Y | Y | — | 0.100000 | — | — | — | Y | |
| TPSS | TPSS Meta-GGA XC Functional | Y | Y | — | — | — | — | — | — | — |
| TPSS-D3BJ | TPSS Meta-GGA XC Functional | Y | Y | — | — | — | — | — | Y | |
| TPSS-NL | TPSS Meta-GGA XC Functional | Y | Y | — | — | — | — | — | — | — |
| TPSSH | TPSSh Hyb-GGA Exchange-Correlation Functional | Y | Y | — | 0.100000 | — | — | — | — | — |
| TPSSH-D3BJ | TPSSh-d3bj Hyb-GGA Exchange-Correlation Functional | Y | Y | — | 0.100000 | — | — | — | Y | |
| TPSSH-NL | TPSSh-nl Hyb-GGA Exchange-Correlation Functional | Y | Y | — | 0.100000 | — | — | — | — | — |
| TPSSLYP1W | TPSSLYP1W GGA Exchange-Correlation Functional | Y | Y | — | — | — | — | — | — | — |
| VSXC | VSXC Meta-GGA XC Functional | Y | Y | — | — | — | — | — | — | — |
| 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 | — | — | — | — | — |
| X1B95 | X1B95 Hyb-GGA Exchange-Correlation Functional | Y | Y | — | 0.300000 | — | — | — | — | — |
| XB1K | XB1K Hyb-GGA Exchange-Correlation Functional | Y | Y | — | 0.430000 | — | — | — | — | — |
| ZLP | ZLP GGA Exchange-Correlation Functional | Y | Y | — | — | — | — | — | — | — |
Long-Range Corrected¶
| Name | Description | GGA? | Meta? | X_LRC? | X_Hybrid? | C_LRC? | C_Hybrid? | C_SCS? SS/OS | Dispersion? | Dispersion Description |
|---|---|---|---|---|---|---|---|---|---|---|
| CAM-B3LYP | CAM-B3LYP Hyb-GGA Exchange-Correlation Functional | Y | — | 0.330000 | 0.190000 | — | — | — | — | — |
| CAM-B3LYP-D3BJ | CAM-B3LYP-d3bj Hyb-GGA Exchange-Correlation Functional | Y | — | 0.330000 | 0.190000 | — | — | — | Y | |
| 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 | — | — | — | — | — |
| HSE03 | HSE03 Hyb-GGA Exchange-Correlation Functional | Y | — | 0.106066 | 0.250000 | — | — | — | — | — |
| HSE03-D3BJ | HSE03-d3bj Hyb-GGA Exchange-Correlation Functional | Y | — | 0.106066 | 0.250000 | — | — | — | Y | |
| HSE06 | HSE06 Hyb-GGA Exchange-Correlation Functional | Y | — | 0.110000 | 0.250000 | — | — | — | — | — |
| HSE06-D3BJ | HSE06-d3bj Hyb-GGA Exchange-Correlation Functional | Y | — | 0.110000 | 0.250000 | — | — | — | Y | |
| LC-VV10 | LC-VV10 GGA Exchange-Correlation Functional | Y | — | 0.450000 | — | — | — | — | — | — |
| LRC-WPBE | LRC-WPBE GGA Exchange-Correlation Functional | Y | — | 0.300000 | — | — | — | — | — | — |
| LRC-WPBEH | LRC-wPBEh Hyb-GGA Exchange-Correlation Functional | Y | — | 0.200000 | 0.200000 | — | — | — | — | — |
| M11 | M11 Meta-GGA XC Functional | Y | Y | 0.250000 | 0.428000 | — | — | — | — | — |
| M11-D3BJ | M11 Meta-GGA XC Functional | Y | Y | 0.250000 | 0.428000 | — | — | — | Y | |
| MN12-SX | MN12-SX Meta-GGA Hybrid Screened Exchange-Correlation Functional | Y | Y | 0.110000 | 0.250000 | — | — | — | — | — |
| MN12-SX-D3BJ | MN12-SX Meta-GGA Hybrid Screened Exchange-Correlation Functional | Y | Y | 0.110000 | 0.250000 | — | — | — | Y | |
| N12-SX | N12-SX Hybrid nonseparable GGA Exchange-Correlation Functional | Y | — | 0.110000 | 0.250000 | — | — | — | — | — |
| N12-SX-D3BJ | N12-SX Hybrid nonseparable GGA Exchange-Correlation Functional | Y | — | 0.110000 | 0.250000 | — | — | — | Y | |
| TUNED-CAM-B3LYP | TUNED-CAM-B3LYP Hyb-GGA Exchange-Correlation Functional | Y | — | 0.150000 | 0.079900 | — | — | — | — | — |
| WB97 | wB97 GGA Exchange-Correlation Functional | Y | — | 0.400000 | — | — | — | — | — | — |
| 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-D3BJ | wB97X-V with D3(BJ) instead of VV10 dispersion | Y | — | 0.300000 | 0.167000 | — | — | — | Y | |
| WB97X-V | wB97X-V Hyb-GGA Exchange-Correlation Functional | Y | — | 0.300000 | 0.167000 | — | — | — | — | — |
| WPBE | PBE SR-XC Functional (HJS Model) | Y | — | 0.400000 | — | — | — | — | — | — |
| WPBE-D3BJ | PBE SR-XC Functional (HJS Model) | Y | — | 0.400000 | — | — | — | — | Y | |
| WPBE-D3MBJ | PBE SR-XC Functional (HJS Model) | Y | — | 0.400000 | — | — | — | — | Y | |
| WPBE0 | PBE0 SR-XC Functional (HJS Model) | Y | — | 0.300000 | 0.250000 | — | — | — | — | — |
Hybrid¶
| 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-D3BJ | B1LYP-d3bj 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-D3BJ | 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-D3BJ | B2PLYP Double Hybrid Exchange-Correlation Functional | Y | — | — | 0.530000 | — | 0.270000 | — | Y | |
| B2PLYP-D3MBJ | B2PLYP Double Hybrid Exchange-Correlation Functional | Y | — | — | 0.530000 | — | 0.270000 | — | Y | |
| B2PLYP-NL | B2PLYP Double Hybrid Exchange-Correlation Functional | Y | — | — | 0.530000 | — | 0.270000 | — | — | — |
| B3LYP | B3LYP Hyb-GGA Exchange-Correlation Functional | Y | — | — | 0.200000 | — | — | — | — | — |
| B3LYP-D3BJ | B3LYP-d3bj Hyb-GGA Exchange-Correlation Functional | Y | — | — | 0.200000 | — | — | — | Y | |
| B3LYP-D3MBJ | B3LYP-d3mbj Hyb-GGA Exchange-Correlation Functional | Y | — | — | 0.200000 | — | — | — | Y | |
| 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-D3BJ | B3P86-d3bj Hyb-GGA Exchange-Correlation Functional | Y | — | — | 0.200000 | — | — | — | Y | |
| B3PW91 | B3PW91 Hyb-GGA Exchange-Correlation Functional | Y | — | — | 0.200000 | — | — | — | — | — |
| B3PW91-D3BJ | B3PW91-d3bj 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-D3BJ | B88B95-d3bj 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-D3BJ | B97-1-d3bj 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-D3BJ | B97-2-d3bj 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 | — | — | — | — | — |
| CAM-B3LYP | CAM-B3LYP Hyb-GGA Exchange-Correlation Functional | Y | — | 0.330000 | 0.190000 | — | — | — | — | — |
| CAM-B3LYP-D3BJ | CAM-B3LYP-d3bj Hyb-GGA Exchange-Correlation Functional | Y | — | 0.330000 | 0.190000 | — | — | — | Y | |
| 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-D3BJ | 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-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 | — | — | — | 1.000000 | — | — | — | — | — | |
| HF+D | — | — | — | 1.000000 | — | — | — | — | — | |
| HF-D3BJ | — | — | — | 1.000000 | — | — | — | Y | ||
| HF-NL | 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-D3BJ | HSE03-d3bj Hyb-GGA Exchange-Correlation Functional | Y | — | 0.106066 | 0.250000 | — | — | — | Y | |
| HSE06 | HSE06 Hyb-GGA Exchange-Correlation Functional | Y | — | 0.110000 | 0.250000 | — | — | — | — | — |
| HSE06-D3BJ | HSE06-d3bj Hyb-GGA Exchange-Correlation Functional | Y | — | 0.110000 | 0.250000 | — | — | — | Y | |
| LRC-WPBEH | LRC-wPBEh Hyb-GGA Exchange-Correlation Functional | Y | — | 0.200000 | 0.200000 | — | — | — | — | — |
| M05 | M05 Meta-GGA XC Functional | Y | Y | — | 0.280000 | — | — | — | — | — |
| M05-2X | Heavily Parameterized Hybrid M05-2X Meta-GGA XC Functional | Y | Y | — | 0.560000 | — | — | — | — | — |
| M06 | M06 Meta-GGA XC Functional | Y | Y | — | 0.270000 | — | — | — | — | — |
| M06-2X | Hybrid M06-2X Meta-GGA XC Functional | Y | Y | — | 0.540000 | — | — | — | — | — |
| M06-HF | Minnesota M06-HF Hybrid XC Functional | Y | Y | — | 1.000000 | — | — | — | — | — |
| M08-HX | Minnesota M08-HX Hybrid XC Functional | Y | Y | — | 0.522300 | — | — | — | — | — |
| M08-SO | Minnesota M08-SO Hybrid XC Functional | Y | Y | — | 0.567900 | — | — | — | — | — |
| M11 | M11 Meta-GGA XC Functional | Y | Y | 0.250000 | 0.428000 | — | — | — | — | — |
| M11-D3BJ | M11 Meta-GGA XC Functional | 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-D3BJ | 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-D3BJ | MN15 Hybrid Meta-GGA Exchange-Correlation Functional | Y | Y | — | 0.440000 | — | — | — | Y | |
| MPW1B95 | mPW1B95 Hyb-GGA Exchange-Correlation Functional | Y | Y | — | 0.310000 | — | — | — | — | — |
| MPW1B95-D3BJ | mPW1B95-d3bj 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 | — | — | — | — | — |
| MPW1PBE | mPW1PBE Hybrid GGA Exchange-Correlation Functional | Y | — | — | 0.250000 | — | — | — | — | — |
| MPW1PW | mPW1PW Hyb-GGA Exchange-Correlation Functional | Y | — | — | 0.250000 | — | — | — | — | — |
| MPW1PW-D3BJ | mPW1PW-d3bj 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-D3BJ | mPWB1K-d3bj 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-D3BJ | 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-D3BJ | O3LYP-d3bj 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-D3BJ | PBE0-d3bj Hyb-GGA Exchange-Correlation Functional | Y | — | — | 0.250000 | — | — | — | Y | |
| PBE0-D3MBJ | PBE0-d3mbj Hyb-GGA Exchange-Correlation Functional | Y | — | — | 0.250000 | — | — | — | Y | |
| PBE0-DH | PBE0-DH Double Hybrid Exchange-Correlation Functional | Y | — | — | 0.500000 | — | 0.125000 | — | Y | |
| PBE0-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-D3BJ | 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-D3BJ | 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-D3BJ | PWB6K-d3bj 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-D3BJ | 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 | — | — |
| REVB3LYP | revB3LYP Hyb-GGA Exchange-Correlation Functional | Y | — | — | 0.200000 | — | — | — | — | — |
| REVPBE0 | revPBE0 Hybrid GGA Exchange-Correlation Functional | Y | — | — | 0.250000 | — | — | — | — | — |
| REVPBE0-D3BJ | revPBE0 Hybrid GGA Exchange-Correlation Functional | Y | — | — | 0.250000 | — | — | — | Y | |
| REVPBE0-NL | revPBE0 Hybrid GGA Exchange-Correlation Functional | Y | — | — | 0.250000 | — | — | — | — | — |
| REVTPSSH | revTPSSh Hyb-GGA Exchange-Correlation Functional | Y | Y | — | 0.100000 | — | — | — | — | — |
| REVTPSSH-D3BJ | revTPSSh-d3bj 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 | — | — | — | — | — |
| SOGGA11-X | SOGGA11-X Hybrid Exchange-Correlation Functional | Y | — | — | 0.401500 | — | — | — | — | — |
| SOGGA11-X-D3BJ | SOGGA11-X Hybrid Exchange-Correlation Functional | Y | — | — | 0.401500 | — | — | — | Y | |
| TPSSH | TPSSh Hyb-GGA Exchange-Correlation Functional | Y | Y | — | 0.100000 | — | — | — | — | — |
| TPSSH-D3BJ | TPSSh-d3bj 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-D3BJ | wB97X-V with D3(BJ) instead of VV10 dispersion | Y | — | 0.300000 | 0.167000 | — | — | — | Y | |
| WB97X-V | wB97X-V Hyb-GGA Exchange-Correlation Functional | 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-D3BJ | X3LYP-d3bj Hyb-GGA Exchange-Correlation Functional | Y | — | — | 0.218000 | — | — | — | Y | |
| XB1K | XB1K Hyb-GGA Exchange-Correlation Functional | Y | Y | — | 0.430000 | — | — | — | — | — |
Double-Hybrid¶
| Name | Description | GGA? | Meta? | X_LRC? | X_Hybrid? | C_LRC? | C_Hybrid? | C_SCS? SS/OS | Dispersion? | Dispersion Description |
|---|---|---|---|---|---|---|---|---|---|---|
| B2GPPLYP | B2GPPLYP Double Hybrid Exchange-Correlation Functional | Y | — | — | 0.650000 | — | 0.360000 | — | — | — |
| B2GPPLYP-D3BJ | 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-D3BJ | B2PLYP Double Hybrid Exchange-Correlation Functional | Y | — | — | 0.530000 | — | 0.270000 | — | Y | |
| B2PLYP-D3MBJ | B2PLYP Double Hybrid Exchange-Correlation Functional | Y | — | — | 0.530000 | — | 0.270000 | — | Y | |
| B2PLYP-NL | B2PLYP Double Hybrid Exchange-Correlation Functional | Y | — | — | 0.530000 | — | 0.270000 | — | — | — |
| CORE-DSD-BLYP | DSD-BLYP SCS Double Hybrid XC Functional (full-core param.) | Y | — | — | 0.690000 | — | 1.000000 | 0.370000 / 0.460000 | Y | |
| CORE-DSD-BLYP-D3BJ | DSD-BLYP SCS Double Hybrid XC Functional (full-core param.) | Y | — | — | 0.690000 | — | 1.000000 | 0.370000 / 0.460000 | Y | |
| DSD-BLYP | 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-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 | — | — |
| PBE0-2 | PBE0-2 Double Hybrid Exchange-Correlation Functional | Y | — | — | 0.793701 | — | 0.500000 | — | — | — |
| PBE0-DH | PBE0-DH Double Hybrid Exchange-Correlation Functional | Y | — | — | 0.500000 | — | 0.125000 | — | Y | |
| PTPSS | PTPSS SOS Double Hybrid XC Functional | Y | Y | — | 0.500000 | — | 1.000000 | 0.000000 / 0.375000 | — | — |
| PTPSS-D3BJ | PTPSS SOS Double Hybrid XC Functional | Y | Y | — | 0.500000 | — | 1.000000 | 0.000000 / 0.375000 | Y | |
| PWPB95 | PWPB95 SOS Double Hybrid XC Functional | Y | Y | — | 0.500000 | — | 1.000000 | 0.000000 / 0.269000 | — | — |
| PWPB95-D3BJ | 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 | — | — |
SCS Double-Hybrid¶
Dispersion-Corrected¶
| Name | Description | GGA? | Meta? | X_LRC? | X_Hybrid? | C_LRC? | C_Hybrid? | C_SCS? SS/OS | Dispersion? | Dispersion Description |
|---|---|---|---|---|---|---|---|---|---|---|
| B1LYP-D3BJ | B1LYP-d3bj Hyb-GGA Exchange-Correlation Functional | Y | — | — | 0.250000 | — | — | — | Y | |
| B2GPPLYP-D3BJ | B2GPPLYP Double Hybrid Exchange-Correlation Functional | Y | — | — | 0.650000 | — | 0.360000 | — | Y | |
| B2PLYP-D3BJ | B2PLYP Double Hybrid Exchange-Correlation Functional | Y | — | — | 0.530000 | — | 0.270000 | — | Y | |
| B2PLYP-D3MBJ | B2PLYP Double Hybrid Exchange-Correlation Functional | Y | — | — | 0.530000 | — | 0.270000 | — | Y | |
| B3LYP-D3BJ | B3LYP-d3bj Hyb-GGA Exchange-Correlation Functional | Y | — | — | 0.200000 | — | — | — | Y | |
| B3LYP-D3MBJ | B3LYP-d3mbj Hyb-GGA Exchange-Correlation Functional | Y | — | — | 0.200000 | — | — | — | Y | |
| B3P86-D3BJ | B3P86-d3bj Hyb-GGA Exchange-Correlation Functional | Y | — | — | 0.200000 | — | — | — | Y | |
| B3PW91-D3BJ | B3PW91-d3bj Hyb-GGA Exchange-Correlation Functional | Y | — | — | 0.200000 | — | — | — | Y | |
| B88B95-D3BJ | B88B95-d3bj Hyb-GGA Exchange-Correlation Functional | Y | Y | — | 0.280000 | — | — | — | Y | |
| B97-1-D3BJ | B97-1-d3bj Hyb-GGA Exchange-Correlation Functional | Y | — | — | 0.210000 | — | — | — | Y | |
| B97-2-D3BJ | B97-2-d3bj Hyb-GGA Exchange-Correlation Functional | Y | — | — | 0.210000 | — | — | — | Y | |
| B97-D | B97-D GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| B97-D3BJ | B97-D3BJ GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| B97-D3MBJ | B97-D3MBJ GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| B97M-D3BJ | B97M-V with D3(BJ) instead of VV10 dispersion | Y | Y | — | — | — | — | — | Y | |
| BLYP-D3BJ | BLYP GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| BLYP-D3MBJ | BLYP GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| BOP-D3BJ | BOP GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| BP86-D3BJ | BP86 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| BP86-D3MBJ | BP86 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| CAM-B3LYP-D3BJ | CAM-B3LYP-d3bj Hyb-GGA Exchange-Correlation Functional | Y | — | 0.330000 | 0.190000 | — | — | — | Y | |
| CORE-DSD-BLYP | DSD-BLYP SCS Double Hybrid XC Functional (full-core param.) | Y | — | — | 0.690000 | — | 1.000000 | 0.370000 / 0.460000 | Y | |
| CORE-DSD-BLYP-D3BJ | DSD-BLYP SCS Double Hybrid XC Functional (full-core param.) | Y | — | — | 0.690000 | — | 1.000000 | 0.370000 / 0.460000 | Y | |
| DSD-BLYP-D3BJ | DSD-BLYP-D3BJ Dispersion-corrected SCS Double Hybrid XC Functional | Y | — | — | 0.710000 | — | 1.000000 | 0.400000 / 0.470000 | Y | |
| DSD-PBEB95-D3BJ | DSD-PBEB95-D3BJ Dispersion-corrected SCS Double Hybrid Meta-GGA XC Functional | Y | Y | — | 0.660000 | — | 1.000000 | 0.090000 / 0.460000 | Y | |
| DSD-PBEP86-D3BJ | DSD-PBEP86-D3BJ Dispersion-corrected SCS Double Hybrid XC Functional | Y | — | — | 0.690000 | — | 1.000000 | 0.220000 / 0.520000 | Y | |
| DSD-PBEPBE-D3BJ | DSD-PBEPBE-D3BJ Dispersion-corrected SCS Double Hybrid XC Functional | Y | — | — | 0.680000 | — | 1.000000 | 0.130000 / 0.550000 | Y | |
| HCTH120-D3BJ | HCTH120-d3bj GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| HCTH407-D3BJ | HCTH407-d3bj GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| HF-D3BJ | — | — | — | 1.000000 | — | — | — | Y | ||
| HSE03-D3BJ | HSE03-d3bj Hyb-GGA Exchange-Correlation Functional | Y | — | 0.106066 | 0.250000 | — | — | — | Y | |
| HSE06-D3BJ | HSE06-d3bj Hyb-GGA Exchange-Correlation Functional | Y | — | 0.110000 | 0.250000 | — | — | — | Y | |
| M11-D3BJ | M11 Meta-GGA XC Functional | Y | Y | 0.250000 | 0.428000 | — | — | — | Y | |
| M11-L-D3BJ | M11-L Meta-GGA XC Functional | Y | Y | — | — | — | — | — | Y | |
| MN12-L-D3BJ | MN12-L Meta-GGA XC Functional | Y | Y | — | — | — | — | — | Y | |
| MN12-SX-D3BJ | MN12-SX Meta-GGA Hybrid Screened Exchange-Correlation Functional | Y | Y | 0.110000 | 0.250000 | — | — | — | Y | |
| MN15-D3BJ | MN15 Hybrid Meta-GGA Exchange-Correlation Functional | Y | Y | — | 0.440000 | — | — | — | Y | |
| MPW1B95-D3BJ | mPW1B95-d3bj Hyb-GGA Exchange-Correlation Functional | Y | Y | — | 0.310000 | — | — | — | Y | |
| MPW1PW-D3BJ | mPW1PW-d3bj Hyb-GGA Exchange-Correlation Functional | Y | — | — | 0.250000 | — | — | — | Y | |
| MPWB1K-D3BJ | mPWB1K-d3bj Hyb-GGA Exchange-Correlation Functional | Y | Y | — | 0.440000 | — | — | — | Y | |
| N12-D3BJ | N12 nonseparable GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| N12-SX-D3BJ | N12-SX Hybrid nonseparable GGA Exchange-Correlation Functional | Y | — | 0.110000 | 0.250000 | — | — | — | Y | |
| O3LYP-D3BJ | O3LYP-d3bj Hyb-GGA Exchange-Correlation Functional | Y | — | — | 0.116100 | — | — | — | Y | |
| OBLYP-D | OBLYP-D GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| OPBE-D | OPBE-D GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| OPWLYP-D | OPWLYP-D GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| OTPSS-D | OTPSS-D GGA Exchange-Correlation Functional | Y | Y | — | — | — | — | — | Y | |
| PBE-D3BJ | PBE GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| PBE-D3MBJ | PBE GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| PBE0-D3BJ | PBE0-d3bj Hyb-GGA Exchange-Correlation Functional | Y | — | — | 0.250000 | — | — | — | Y | |
| PBE0-D3MBJ | PBE0-d3mbj Hyb-GGA Exchange-Correlation Functional | Y | — | — | 0.250000 | — | — | — | Y | |
| PBE0-DH | PBE0-DH Double Hybrid Exchange-Correlation Functional | Y | — | — | 0.500000 | — | 0.125000 | — | Y | |
| PTPSS-D3BJ | PTPSS SOS Double Hybrid XC Functional | Y | Y | — | 0.500000 | — | 1.000000 | 0.000000 / 0.375000 | Y | |
| PW6B95-D3BJ | PW6B95 Hybrid Meta-GGA XC Functional | Y | Y | — | 0.280000 | — | — | — | Y | |
| PW91-D3BJ | PW91 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| PWB6K-D3BJ | PWB6K-d3bj Hyb-GGA Exchange-Correlation Functional | Y | Y | — | 0.460000 | — | — | — | Y | |
| PWPB95-D3BJ | PWPB95 SOS Double Hybrid XC Functional | Y | Y | — | 0.500000 | — | 1.000000 | 0.000000 / 0.269000 | Y | |
| REVPBE-D3BJ | revPBE GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| REVPBE0-D3BJ | revPBE0 Hybrid GGA Exchange-Correlation Functional | Y | — | — | 0.250000 | — | — | — | Y | |
| REVTPSS-D3BJ | revised TPSS Meta-GGA XC Functional | Y | Y | — | — | — | — | — | Y | |
| REVTPSSH-D3BJ | revTPSSh-d3bj Hyb-GGA Exchange-Correlation Functional | Y | Y | — | 0.100000 | — | — | — | Y | |
| RPBE-D3BJ | RPBE GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y | |
| SOGGA11-X-D3BJ | SOGGA11-X Hybrid Exchange-Correlation Functional | Y | — | — | 0.401500 | — | — | — | Y | |
| TPSS-D3BJ | TPSS Meta-GGA XC Functional | Y | Y | — | — | — | — | — | Y | |
| TPSSH-D3BJ | TPSSh-d3bj Hyb-GGA Exchange-Correlation Functional | Y | Y | — | 0.100000 | — | — | — | Y | |
| WB97M-D3BJ | wB97M-V with D3(BJ) instead of VV10 dispersion | Y | Y | 0.300000 | 0.150000 | — | — | — | Y | |
| WB97X-D | wB97X-D Hyb-GGA Exchange-Correlation Functional | Y | — | 0.200000 | 0.222036 | — | — | — | Y | |
| WB97X-D3BJ | wB97X-V with D3(BJ) instead of VV10 dispersion | Y | — | 0.300000 | 0.167000 | — | — | — | Y | |
| WPBE-D3BJ | PBE SR-XC Functional (HJS Model) | Y | — | 0.400000 | — | — | — | — | Y | |
| WPBE-D3MBJ | PBE SR-XC Functional (HJS Model) | Y | — | 0.400000 | — | — | — | — | Y | |
| X3LYP-D3BJ | X3LYP-d3bj Hyb-GGA Exchange-Correlation Functional | Y | — | — | 0.218000 | — | — | — | Y | |
| XLYP-D3BJ | XLYP-d3bj GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | Y |
