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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 | -151 | -125 | |||||||||||
density functional | BLYP | -92 | ||||||||||||
M06-2X | -95 | |||||||||||||
TPSSh | -107 | -91 | -109 | -108 | ||||||||||
wB97X-D | -95 | -93 | -76 | -85 | -89 | -76 | -94 | -72 | ||||||
B97D3 | -99 | -94 | -68 | -81 | -67 | -87 | -94 | -63 | ||||||
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 | -119 | -111 | |||||||||||
MP3 | -115 | |||||||||||||
MP3=FULL | -114 | -94 | ||||||||||||
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 | -148 | ||||||||
density functional | B3LYP | -91 | ||||||||
PBEPBE | -101 | |||||||||
Moller Plesset perturbation | MP2 | -104 |
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