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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 |
composite | G1 | -91 |
---|---|---|
G2MP2 | -93 | |
G3B3 | -99 | |
G4 | -96 |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 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-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -381 | -185 | -185 | -185 | -185 | -185 | -184 | -183 | -183 | -184 | -186 | -182 | -183 | -181 | |||
density functional | LSDA | -158 | -118 | -111 | -108 | |||||||||||||
BLYP | -120 | -117 | -120 | -116 | -116 | -114 | -112 | -116 | -111 | |||||||||
B3LYP | -126 | -123 | -126 | -123 | -123 | -121 | -119 | -119 | -120 | -123 | -117 | -119 | ||||||
B3LYPultrafine | -116 | |||||||||||||||||
B3PW91 | -135 | -132 | -136 | -132 | -132 | -131 | -130 | -129 | -132 | -127 | ||||||||
mPW1PW91 | -136 | -133 | -133 | -132 | -131 | -134 | -129 | |||||||||||
M06-2X | -122 | -118 | ||||||||||||||||
PBE1PBE | -137 | |||||||||||||||||
TPSSh | -133 | -132 | -130 | -129 | ||||||||||||||
wB97X-D | -121 | -123 | -122 | -122 | -121 | -122 | -118 | -117 | ||||||||||
B97D3 | -131 | -129 | -128 | -127 | -124 | -126 | -125 | -124 | ||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 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-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -149 | -143 | -150 | -143 | -143 | -142 | -140 | -128 | -140 | -141 | -125 | -136 | |||||
MP2=FULL | -149 | -143 | -143 | -141 | -139 | -141 | -135 | |||||||||||
MP3 | -140 | |||||||||||||||||
MP3=FULL | -139 | -138 | ||||||||||||||||
MP4 | -133 | |||||||||||||||||
B2PLYP | -128 | -119 | ||||||||||||||||
Configuration interaction | CID | -147 | -144 | |||||||||||||||
CISD | -146 | -147 | ||||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 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-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | -135 | -131 | -131 | -130 | -129 | -129 | -129 | ||||||||||
QCISD(T) | -123 | |||||||||||||||||
Coupled Cluster | CCD | -130 | -128 | |||||||||||||||
CCSD(T) | -123 | |||||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 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-pVDZ | 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 | -189 | -189 | -189 | -190 | -190 | -185 | -181 | ||
density functional | B3LYP | -127 | -124 | -127 | -124 | -129 | -125 | -116 | ||
PBEPBE | -121 | |||||||||
Moller Plesset perturbation | MP2 | -153 | -145 | -152 | -143 | -154 | -149 | -124 |
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