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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 | PM3 | |
|---|---|---|
| PM6 | ||
| composite | G1 | -70 |
| G2MP2 | -74 | |
| G2 | -74 | |
| G3B3 | -79 | |
| G4 | -77 | |
| CBS-Q | -92 |
| 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 | -190 | -162 | -166 | -161 | 0 | -166 | -165 | -165 | -165 | -168 | -164 | -164 | -168 | -167 | -165 | -167 | -166 |
| density functional | LSDA | -137 | 523 | -112 | -111 | -106 | -106 | -103 | -104 | -104 | -103 | -106 | -101 | -102 | ||||
| SVWN | -116 | -117 | -103 | -102 | ||||||||||||||
| BLYP | -137 | -117 | -114 | -109 | -109 | -106 | -106 | -106 | -108 | -105 | ||||||||
| B1B95 | -113 | 444 | -136 | -140 | -137 | -22 | -131 | -131 | -133 | -131 | -113 | -112 | ||||||
| B3LYP | -141 | -121 | -119 | -117 | -115 | -115 | -112 | -113 | -113 | -114 | -111 | -115 | -112 | -110 | -111 | -110 | -110 | |
| B3LYPultrafine | -110 | |||||||||||||||||
| B3PW91 | -145 | -125 | -123 | -121 | -120 | -120 | -118 | -118 | -118 | -119 | -119 | -118 | ||||||
| mPW1PW91 | -148 | -127 | -126 | -124 | -124 | -124 | -121 | -121 | -121 | -123 | -122 | -121 | ||||||
| M06-2X | -108 | -108 | ||||||||||||||||
| PBEPBE | -142 | -122 | -119 | -118 | -115 | -115 | -112 | -114 | -112 | -110 | ||||||||
| PBE1PBE | -124 | |||||||||||||||||
| TPSSh | -119 | -117 | -118 | -117 | ||||||||||||||
| wB97X-D | -120 | -117 | -114 | -114 | -112 | -114 | -113 | -111 | ||||||||||
| B97D3 | -129 | -120 | -116 | -118 | -115 | |||||||||||||
| 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 | -59 | -65 | -82 | -57 | -89 | -89 | -88 | -86 | -86 | -88 | -85 | -87 | -84 | ||||
| MP2=FULL | -59 | -65 | -82 | -57 | -89 | -89 | -88 | -86 | -86 | -88 | -87 | -84 | ||||||
| MP3 | -106 | |||||||||||||||||
| MP3=FULL | -106 | -106 | ||||||||||||||||
| MP4 | -74 | -84 | ||||||||||||||||
| B2PLYP | -107 | -103 | ||||||||||||||||
| Configuration interaction | CID | -93 | -108 | -97 | -114 | -112 | ||||||||||||
| CISD | -99 | -110 | -101 | -115 | -114 | |||||||||||||
| 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 | -91 | -94 | -92 | -99 | -99 | -100 | -98 | -98 | -100 | -97 | -99 | ||||||
| QCISD(T) | -90 | -59 | -36 | |||||||||||||||
| Coupled Cluster | CCD | -79 | -92 | -83 | -98 | -98 | -98 | -96 | -96 | -97 | -96 | -96 | ||||||
| CCSD | -100 | |||||||||||||||||
| CCSD(T) | -90 | -87 | -88 | |||||||||||||||
| 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 | -163 | -164 | -164 | -165 | ||
| density functional | B3LYP | -117 | -117 | -117 | -118 | ||
| Moller Plesset perturbation | MP2 | -50 | -48 | -46 | -47 |
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