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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 |
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3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G* | 6-311G** | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -309 | |||||||||||
density functional | BLYP | -96 | |||||||||||
M06-2X | -235 | -232 | |||||||||||
wB97X-D | -244 | -242 | -241 | -239 | -243 | -241 | -237 | -237 | |||||
B97D3 | -151 | -139 | -139 | -138 | -134 | -141 | -136 | -136 | -136 | ||||
3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G* | 6-311G** | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -283 | -280 | ||||||||||
MP2=FULL | -267 | ||||||||||||
3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G* | 6-311G** | 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 | -311 | ||||||||
density functional | B3LYP | -216 | ||||||||
PBEPBE | -103 | |||||||||
Moller Plesset perturbation | MP2 | -271 |
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