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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 | |
---|---|---|
PM6 | ||
composite | G4 | 0 |
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 | -276 | -241 | -215 | ||||||||||
density functional | BLYP | -65 | ||||||||||||
B3LYP | 0 | -164 | ||||||||||||
M06-2X | -221 | |||||||||||||
PBE1PBE | -222 | |||||||||||||
TPSSh | 0 | 0 | 0 | |||||||||||
wB97X-D | -220 | -211 | -155 | -192 | -175 | -155 | -180 | -151 | ||||||
B97D3 | -216 | -88 | -69 | -79 | -66 | -170 | -73 | -65 | ||||||
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 | 0 | 0 | -212 | ||||||||||
MP2=FULL | -211 | |||||||||||||
MP4 | -192 | |||||||||||||
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 | -236 | ||||||||
density functional | B3LYP | -162 | ||||||||
PBEPBE | -63 | |||||||||
Moller Plesset perturbation | MP2 | -205 |
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