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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 | -93 |
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0 | -203 | -206 | -182 | ||||||||||
density functional | LSDA | -133 | |||||||||||||
BLYP | -153 | -134 | |||||||||||||
B1B95 | -150 | ||||||||||||||
B3LYP | -137 | -140 | |||||||||||||
B3LYPultrafine | -112 | ||||||||||||||
B3PW91 | -152 | ||||||||||||||
mPW1PW91 | -157 | ||||||||||||||
M06-2X | -160 | -153 | -115 | ||||||||||||
PBEPBE | -147 | ||||||||||||||
PBE1PBE | -175 | ||||||||||||||
TPSSh | -171 | -131 | -169 | -153 | |||||||||||
wB97X-D | -161 | -161 | -119 | -149 | -138 | -119 | -141 | -113 | |||||||
B97D3 | -160 | -160 | -108 | -146 | -108 | -137 | -139 | -102 | -85 | ||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -176 | -163 | -151 | -146 | ||||||||||
MP2=FULL | -146 | ||||||||||||||
MP3 | -170 | ||||||||||||||
MP3=FULL | -170 | -126 | |||||||||||||
B2PLYP | -163 | -141 | |||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | -136 | |||||||||||||
QCISD(T) | -128 | ||||||||||||||
Coupled Cluster | CCD | -133 | |||||||||||||
CCSD(T) | -128 | ||||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -202 | ||||||||
density functional | B3LYP | -135 | ||||||||
PBEPBE | -142 | |||||||||
Moller Plesset perturbation | MP2 | -142 |
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