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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 | ||
| composite | G1 | 99 |
| G2MP2 | 98 | |
| G2 | 98 | |
| G3 | 91 | |
| G3B3 | 91 | |
| G4 | 94 | |
| CBS-Q | 91 |
| 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 | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 66 | 9 | 17 | 9 | 19 | 18 | 19 | 18 | 18 | 17 | 18 | 17 | 16 | 18 | 17 | 17 | 18 | 18 | |
| ROHF | 18 | 18 | ||||||||||||||||||
| density functional | LSDA | 134 | 79 | 79 | 70 | 81 | 80 | 81 | 82 | 80 | 82 | 82 | 82 | 83 | 82 | 83 | 84 | 84 | ||
| SVWN | 67 | 81 | 80 | 81 | 82 | 80 | 82 | 82 | 82 | 83 | 82 | 83 | 84 | 84 | ||||||
| BLYP | 144 | 77 | 86 | 79 | 87 | 86 | 87 | 88 | 87 | 88 | 88 | 90 | 91 | 90 | ||||||
| B1B95 | 121 | 63 | 75 | 66 | 78 | 76 | 77 | 86 | 76 | 77 | 77 | 79 | 80 | 80 | 79 | 80 | 79 | |||
| B3LYP | 137 | 73 | 83 | 74 | 84 | 83 | 84 | 85 | 84 | 84 | 85 | 86 | 85 | 85 | 86 | 85 | 87 | 86 | ||
| B3LYPultrafine | 84 | 85 | 85 | 86 | 85 | 86 | ||||||||||||||
| B3PW91 | 119 | 53 | 64 | 55 | 65 | 64 | 65 | 66 | 65 | 66 | 66 | 67 | 68 | 67 | ||||||
| mPW1PW91 | 114 | 47 | 60 | 51 | 59 | 58 | 59 | 60 | 61 | 61 | 60 | 61 | 62 | 64 | 63 | |||||
| M06-2X | 120 | 60 | 78 | 66 | 78 | 77 | 78 | 75 | 74 | 80 | 78 | 82 | 81 | 81 | 81 | 83 | 82 | |||
| PBEPBE | 124 | 56 | 65 | 57 | 66 | 65 | 66 | 67 | 66 | 66 | 67 | 67 | 68 | 67 | 68 | 69 | 68 | |||
| PBEPBEultrafine | 66 | 67 | 67 | 68 | 67 | 68 | ||||||||||||||
| PBE1PBE | 114 | 60 | 60 | 50 | 61 | 61 | 61 | 61 | 60 | 61 | 61 | 62 | 63 | 62 | 63 | 64 | 63 | |||
| HSEh1PBE | 115 | 50 | 61 | 52 | 62 | 61 | 62 | 63 | 62 | 62 | 63 | 63 | 64 | 63 | 64 | 65 | 64 | |||
| TPSSh | 52 | 61 | 53 | 61 | 60 | 61 | 62 | 62 | 62 | 63 | 63 | 63 | 63 | 64 | 64 | |||||
| wB97X-D | 80 | 84 | 84 | 84 | 85 | 84 | 86 | 86 | ||||||||||||
| B97D3 | 73 | 79 | 79 | 78 | 80 | |||||||||||||||
| 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 | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | ||
| Moller Plesset perturbation | MP2 | 91 | 32 | 52 | 33 | 54 | 56 | 57 | 54 | 58 | 64 | 60 | 60 | 68 | 62 | 69 | 71 | 70 | ||
| MP2=FULL | 33 | 55 | 57 | 58 | 56 | 60 | 60 | 63 | 80 | 75 | ||||||||||
| MP3 | 64 | 66 | 71 | 71 | 79 | 82 | 80 | |||||||||||||
| MP3=FULL | 65 | 69 | 72 | 72 | 80 | 89 | 84 | |||||||||||||
| MP4 | 42 | 67 | 82 | 86 | 84 | |||||||||||||||
| MP4=FULL | 92 | 87 | ||||||||||||||||||
| B2PLYP | 77 | |||||||||||||||||||
| Configuration interaction | CID | 65 | 64 | 78 | 76 | |||||||||||||||
| CISD | 40 | 64 | 77 | 75 | ||||||||||||||||
| 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 | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | ||
| Quadratic configuration interaction | QCISD | 44 | 69 | 72 | 73 | 69 | 74 | 77 | 82 | 85 | 83 | |||||||||
| QCISD(T) | 70 | 73 | 74 | 70 | 78 | 84 | 87 | 85 | ||||||||||||
| Coupled Cluster | CCD | 43 | 69 | 72 | 73 | 69 | 77 | 83 | 86 | 85 | ||||||||||
| CCSD | 69 | 72 | 73 | 69 | 77 | 82 | 85 | 83 | ||||||||||||
| CCSD=FULL | 70 | 77 | 77 | 83 | 83 | 79 | 84 | 83 | 90 | 85 | ||||||||||
| CCSD(T) | 70 | 73 | 74 | 70 | 78 | 84 | 87 | 85 | ||||||||||||
| CCSD(T)=FULL | 71 | 79 | 78 | 85 | 85 | 80 | 86 | 85 | 93 | 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 | cc-pV(T+d)Z | aug-cc-pV(T+d)Z |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | ||
|---|---|---|---|---|---|---|---|
| hartree fock | HF | 9 | 18 | 9 | 18 | -11 | 10 |
| density functional | B3LYP | 73 | 82 | 74 | 84 | 56 | 75 |
| Moller Plesset perturbation | MP2 | 34 | 55 | 35 | 58 | 14 | 34 |
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