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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 | 122 |
| G2MP2 | 124 | |
| G2 | 118 | |
| G3 | 109 | |
| G3B3 | 94 | |
| G4 | 113 | |
| CBS-Q | 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 | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | -57 | 58 | 58 | 50 | 41 | 41 | 46 | 47 | 47 | 39 | 28 | 50 | 45 | 44 | 48 | 45 | 44 |
| density functional | LSDA | 56 | 58 | 58 | 60 | 60 | 60 | 60 | 56 | 56 | 62 | 49 | 61 | 57 | 61 | 57 | ||
| SVWN | 58 | 60 | 60 | 60 | 56 | 56 | 62 | 61 | 57 | 61 | 57 | |||||||
| BLYP | 53 | 69 | 69 | 70 | 0 | 71 | 69 | 65 | 65 | 72 | 61 | 69 | 65 | |||||
| B1B95 | 50 | 76 | 76 | 73 | 74 | 74 | 68 | 72 | 72 | 74 | 61 | 75 | 72 | 75 | 71 | |||
| B3LYP | 35 | 70 | 70 | 70 | 70 | 70 | 70 | 67 | 67 | 71 | 57 | 71 | 67 | 66 | 70 | 67 | 66 | |
| B3LYPultrafine | 70 | 57 | 71 | 67 | 70 | 67 | ||||||||||||
| B3PW91 | 25 | 53 | 53 | 54 | 53 | 53 | 53 | 51 | 51 | 54 | 39 | 54 | 50 | |||||
| mPW1PW91 | 19 | 51 | 51 | 51 | 50 | 50 | 50 | 49 | 49 | 50 | 36 | 51 | 48 | 51 | 48 | |||
| M06-2X | 44 | 91 | 0 | 87 | 85 | 85 | 84 | 81 | 81 | 84 | 67 | 85 | 81 | 84 | 80 | |||
| PBEPBE | 46 | 62 | 62 | 63 | 64 | 64 | 62 | 60 | 60 | 65 | 52 | 63 | 59 | 62 | 59 | |||
| PBEPBEultrafine | 64 | 52 | 63 | 59 | 62 | 59 | ||||||||||||
| PBE1PBE | 23 | 53 | 53 | 53 | 52 | 52 | 52 | 50 | 50 | 52 | 38 | 53 | 49 | 53 | 49 | |||
| HSEh1PBE | 24 | 0 | 54 | 54 | 52 | 52 | 53 | 51 | 51 | 53 | 39 | 54 | 0 | 54 | 50 | |||
| TPSSh | 54 | 54 | 51 | 0 | 49 | 0 | 48 | 0 | 39 | 50 | 0 | 50 | 47 | |||||
| wB97X-D | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | ||||||||||
| B97D3 | 0 | 0 | 0 | 0 | 0 | |||||||||||||
| 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 | 24 | 108 | 108 | 103 | 0 | 86 | 88 | 0 | 88 | 83 | 72 | 89 | 85 | 85 | 87 | 84 | 84 |
| MP2=FULL | 25 | 109 | 109 | 104 | 84 | 84 | 86 | 88 | 88 | 79 | 72 | 88 | 74 | 80 | 87 | 74 | 79 | |
| MP3 | 111 | 0 | 105 | 110 | 103 | |||||||||||||
| MP3=FULL | 0 | 107 | 104 | 109 | 91 | |||||||||||||
| MP4 | 156 | 120 | 118 | 120 | 119 | 111 | 117 | 109 | ||||||||||
| MP4=FULL | 156 | 118 | 117 | 118 | 100 | 116 | 99 | |||||||||||
| Configuration interaction | CID | 156 | 156 | 155 | 124 | 118 | ||||||||||||
| CISD | 146 | 146 | 144 | 112 | 107 | |||||||||||||
| 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 | 162 | 162 | 162 | 129 | 129 | 129 | 122 | 122 | 110 | 134 | 124 | 112 | 121 | 111 | |||
| QCISD(T) | 117 | 118 | 116 | 108 | 113 | 106 | ||||||||||||
| Coupled Cluster | CCD | 173 | 173 | 174 | 142 | 142 | 141 | 135 | 135 | 126 | 143 | 136 | 125 | 133 | 123 | |||
| CCSD | 129 | 134 | 125 | 113 | 110 | 121 | 111 | 109 | ||||||||||
| CCSD=FULL | 127 | 133 | 123 | 95 | 99 | 120 | 95 | 98 | ||||||||||
| CCSD(T) | 123 | 119 | 116 | 108 | 106 | 113 | 107 | 105 | ||||||||||
| CCSD(T)=FULL | 115 | 118 | 115 | 98 | 101 | 112 | 98 | 99 | ||||||||||
| 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 | 64 | 53 | 58 | 44 | 61 | 61 |
| density functional | B3LYP | 79 | 77 | 71 | 67 | 71 | 72 |
| Moller Plesset perturbation | MP2 | 123 | 101 | 114 | 90 | 110 | 110 |
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