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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 |
semi-empirical | PM3 | |
---|---|---|
composite | G4 | 55 |
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 | -36 | -26 | |||||||||||
density functional | BLYP | 39 | ||||||||||||
B3LYPultrafine | 34 | |||||||||||||
M06-2X | 20 | |||||||||||||
TPSSh | 22 | 23 | 27 | 24 | ||||||||||
wB97X-D | 14 | 28 | 31 | 29 | 32 | 31 | 33 | 35 | ||||||
B97D3 | 28 | 29 | 32 | 28 | 33 | 32 | 31 | 33 | ||||||
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 | 34 | 38 | |||||||||||
MP2=FULL | 51 | |||||||||||||
MP3 | 33 | |||||||||||||
MP3=FULL | 31 | 38 | ||||||||||||
B2PLYP | 38 | |||||||||||||
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 | -25 | ||||||||
density functional | B3LYP | 33 | ||||||||
PBEPBE | 29 | |||||||||
Moller Plesset perturbation | MP2 | 50 |
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