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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 | PM6 | |
|---|---|---|
| composite | G1 | -48 |
| G2MP2 | -49 | |
| G2 | -51 | |
| G3B3 | -59 | |
| G4 | -56 | |
| CBS-Q | -63 |
| 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 | -134 | -120 | -131 | -121 | -130 | -130 | -129 | -128 | -128 | -132 | -127 | -128 | -130 | -130 | -129 | -130 | |
| density functional | LSDA | -98 | -83 | -80 | -80 | -79 | -77 | -77 | -78 | -75 | -77 | |||||||
| SVWN | -84 | -127 | -79 | -77 | ||||||||||||||
| BLYP | -100 | -85 | -85 | -85 | -84 | -84 | -81 | -80 | -80 | -82 | -82 | -78 | ||||||
| B1B95 | -103 | 1105 | -90 | -89 | -89 | 0 | -86 | -86 | -86 | -87 | -67 | -68 | ||||||
| B3LYP | -103 | -88 | -90 | -88 | -89 | -89 | -87 | -85 | -85 | -87 | -85 | -87 | -84 | -83 | -85 | -83 | -83 | |
| B3LYPultrafine | -83 | |||||||||||||||||
| B3PW91 | -106 | -92 | -94 | -92 | -93 | -93 | -91 | -90 | -90 | -92 | -91 | -89 | ||||||
| mPW1PW91 | -108 | -94 | -97 | -94 | -96 | -96 | -94 | -93 | -93 | -95 | -94 | -92 | ||||||
| M06-2X | -83 | -83 | ||||||||||||||||
| PBEPBE | -104 | -90 | -90 | -90 | -89 | -89 | -87 | -88 | -87 | -85 | -86 | -84 | ||||||
| PBE1PBE | -96 | |||||||||||||||||
| TPSSh | -93 | -91 | -92 | -89 | ||||||||||||||
| wB97X-D | -93 | -93 | -92 | -89 | -88 | -92 | -88 | -87 | ||||||||||
| B97D3 | -97 | -93 | -91 | -90 | -89 | |||||||||||||
| 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 | -71 | -82 | -72 | -80 | -80 | -79 | -77 | -77 | -76 | -77 | -80 | -76 | |||||
| MP2=FULL | -71 | -82 | -72 | -80 | -80 | -78 | -76 | -76 | -76 | -79 | -76 | |||||||
| MP3 | -79 | |||||||||||||||||
| MP3=FULL | -79 | -78 | ||||||||||||||||
| MP4 | -65 | -72 | -70 | |||||||||||||||
| B2PLYP | -85 | -80 | ||||||||||||||||
| Configuration interaction | CID | -89 | ||||||||||||||||
| CISD | -90 | |||||||||||||||||
| 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 | -63 | -77 | -65 | -76 | -76 | -74 | -74 | -76 | -75 | -74 | |||||||
| Coupled Cluster | CCD | -63 | -76 | -66 | -75 | -75 | -73 | -73 | -74 | -74 | ||||||||
| CCSD | -76 | |||||||||||||||||
| CCSD(T) | -69 | -67 | -66 | -67 | ||||||||||||||
| 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 | -122 | -123 | ||||
| density functional | B3LYP | -90 | -90 | -90 | -90 | ||
| Moller Plesset perturbation | MP2 | -72 | -72 | -71 | -72 |
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