| |
Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Excited State > Singlet triplet gap | |
| semi-empirical | AM1 | |
|---|---|---|
| PM3 | ||
| PM6 | ||
| composite | G1 | -70 |
| G2MP2 | -73 | |
| G2 | -73 | |
| G3 | -82 | |
| G3B3 | -81 | |
| G4 | -77 | |
| CBS-Q | -79 |
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | -178 | -150 | -150 | -152 | -152 | -152 | -152 | -152 | -154 | -153 | -153 | -155 | -155 | -157 | -155 | -155 | |
| density functional | LSDA | -109 | 345 | -92 | -91 | -92 | -92 | -93 | -92 | -92 | -94 | -94 | -93 | -95 | -93 | |||
| SVWN | -90 | -99 | -93 | -93 | ||||||||||||||
| BLYP | -111 | -90 | -93 | -91 | -94 | -94 | -94 | -93 | -93 | -95 | -94 | -94 | ||||||
| B1B95 | -108 | -100 | -100 | -101 | -103 | -103 | -104 | -104 | -104 | -104 | -104 | -104 | -105 | -104 | -104 | |||
| B3LYP | -115 | -93 | -97 | -94 | -97 | -97 | -98 | -97 | -97 | -99 | -98 | -99 | -98 | -99 | -100 | -98 | -99 | |
| B3LYPultrafine | -97 | -98 | ||||||||||||||||
| B3PW91 | -123 | -103 | -108 | -104 | -109 | -109 | -109 | -109 | -109 | -111 | -110 | -111 | ||||||
| mPW1PW91 | -126 | -106 | -111 | -107 | -112 | -112 | -112 | -112 | -112 | -115 | -114 | -115 | ||||||
| M06-2X | -99 | -99 | ||||||||||||||||
| PBEPBE | -121 | -101 | -105 | -102 | -106 | -106 | -106 | -106 | -106 | -108 | -107 | -108 | -108 | -108 | ||||
| PBE1PBE | -112 | |||||||||||||||||
| HSEh1PBE | -106 | -112 | -112 | -114 | ||||||||||||||
| TPSSh | -111 | -112 | -115 | -114 | ||||||||||||||
| wB97X-D | -128 | -133 | -134 | -130 | -134 | -134 | -135 | -136 | ||||||||||
| B97D3 | -125 | -101 | -102 | -104 | -105 | |||||||||||||
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
| Moller Plesset perturbation | MP2 | -117 | -95 | -107 | -97 | -107 | -107 | -108 | -106 | -106 | -103 | -107 | -108 | -102 | -109 | -101 | ||
| MP2=FULL | -117 | -95 | -107 | -96 | -107 | -107 | -107 | -106 | -106 | -103 | -107 | -102 | -101 | |||||
| MP3 | -102 | -102 | ||||||||||||||||
| MP3=FULL | -102 | -103 | ||||||||||||||||
| MP4 | -82 | -95 | -94 | |||||||||||||||
| B2PLYP | -98 | -97 | ||||||||||||||||
| Configuration interaction | CID | -102 | -109 | -102 | -109 | -109 | ||||||||||||
| CISD | -103 | -108 | -103 | -108 | -108 | |||||||||||||
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
| Quadratic configuration interaction | QCISD | -92 | -95 | -92 | -95 | -95 | -96 | -95 | -95 | -91 | -96 | -91 | ||||||
| QCISD(T) | -89 | -89 | -84 | -90 | -83 | |||||||||||||
| Coupled Cluster | CCD | -92 | -96 | -92 | -96 | -96 | -97 | -96 | -96 | -91 | -97 | -91 | -98 | |||||
| CCSD | -95 | |||||||||||||||||
| CCSD(T) | -89 | -84 | -90 | -83 | ||||||||||||||
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | ||
|---|---|---|---|---|---|---|---|
| hartree fock | HF | -153 | -157 | -155 | -158 | -150 | |
| density functional | B3LYP | -96 | -102 | -96 | -102 | -95 | -93 |
| Moller Plesset perturbation | MP2 | -99 | -111 | -99 | -110 | -97 | -95 |
| Browse | |
|---|---|
| Previous | Next |