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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Energy > Excited State > Singlet triplet gap |
3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -93 | ||||||||||||
density functional | BLYP | 58 | ||||||||||||
M06-2X | 56 | |||||||||||||
TPSSh | 58 | |||||||||||||
wB97X-D | 74 | 43 | 26 | 62 | 22 | 26 | 27 | 28 | ||||||
B97D3 | 61 | 63 | 35 | 13 | 35 | 29 | 36 | 36 | ||||||
3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 38 | 19 | |||||||||||
MP2=FULL | 65 | 56 | ||||||||||||
3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -95 | ||||||||
density functional | B3LYP | 22 | ||||||||
PBEPBE | 39 | |||||||||
Moller Plesset perturbation | MP2 | 45 |
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