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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 | AM1 | |
|---|---|---|
| PM3 | ||
| PM6 | ||
| composite | G1 | -50 |
| G2MP2 | -48 | |
| G2 | -51 | |
| G3 | -53 | |
| G3B3 | -53 | |
| G4 | -53 | |
| CBS-Q | -53 |
| 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 | -117 | -192 | -215 | -203 | -174 | -174 | -174 | -172 | -172 | -182 | -176 | -181 | -236 | -236 | -242 | -184 | -184 |
| density functional | LSDA | -86 | 322 | -59 | -70 | -65 | -65 | -66 | -59 | -59 | -67 | -72 | -67 | -76 | ||||
| SVWN | -69 | -98 | -67 | -68 | ||||||||||||||
| BLYP | -87 | -83 | -86 | -87 | -86 | -91 | -92 | -84 | -80 | -94 | -97 | -93 | ||||||
| B1B95 | -91 | 258 | -86 | -94 | -90 | -92 | -93 | -87 | -87 | -86 | -99 | -84 | -102 | |||||
| B3LYP | -88 | -94 | -102 | -107 | -108 | -95 | -95 | -92 | -102 | -98 | -95 | -100 | -112 | -111 | -119 | -113 | -97 | |
| B3LYPultrafine | -108 | -113 | ||||||||||||||||
| B3PW91 | -95 | -98 | -104 | -109 | -98 | -98 | -111 | -105 | -95 | -101 | -118 | -101 | ||||||
| mPW1PW91 | -207 | -101 | -109 | -113 | -102 | -112 | -116 | -97 | -100 | -120 | -123 | -105 | ||||||
| M06-2X | -86 | -86 | ||||||||||||||||
| PBEPBE | -96 | -85 | -83 | -89 | -85 | -89 | -84 | -84 | -82 | -93 | -96 | -87 | -100 | -94 | ||||
| PBE1PBE | -101 | |||||||||||||||||
| HSEh1PBE | -100 | -70 | -68 | -72 | ||||||||||||||
| TPSSh | -94 | -94 | -98 | -98 | ||||||||||||||
| wB97X-D | -99 | -103 | -102 | -100 | -103 | -102 | -105 | -105 | ||||||||||
| B97D3 | -101 | -67 | -66 | -95 | -68 | |||||||||||||
| 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 | -30 | -48 | -37 | -53 | -60 | -60 | -46 | -56 | -56 | -60 | -63 | -56 | -52 | -68 | -54 | |
| MP2=FULL | -29 | -45 | -36 | -51 | -58 | -58 | -55 | -55 | -62 | -51 | -47 | -66 | -50 | |||||
| MP3 | -96 | -96 | ||||||||||||||||
| MP3=FULL | -95 | -98 | ||||||||||||||||
| MP4 | -36 | -53 | ||||||||||||||||
| B2PLYP | -77 | -85 | ||||||||||||||||
| Configuration interaction | CID | -95 | -113 | -95 | -106 | -103 | ||||||||||||
| CISD | -91 | -108 | -87 | -102 | ||||||||||||||
| 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 | -62 | -71 | -48 | -76 | -73 | -71 | -71 | -80 | -93 | ||||||||
| QCISD(T) | -60 | -67 | -60 | -65 | ||||||||||||||
| Coupled Cluster | CCD | -84 | -65 | -89 | -82 | -80 | -88 | -104 | -111 | |||||||||
| CCSD | -77 | |||||||||||||||||
| CCSD(T) | -62 | -70 | -63 | -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 | -206 | -234 | -96 | -232 | -98 | -194 |
| density functional | B3LYP | -64 | -122 | -65 | -121 | -67 | -101 |
| Moller Plesset perturbation | MP2 | -63 | -76 | -63 | -66 | -66 | -31 |
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