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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 | -101 |
---|---|---|
G2MP2 | -104 | |
G3B3 | -109 | |
G4 | -105 |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -456 | -183 | -189 | -188 | -192 | -192 | -193 | -190 | -193 | -192 | -194 | -193 | -192 | -191 | ||||
density functional | LSDA | -145 | -123 | -120 | -117 | ||||||||||||||
BLYP | -120 | -121 | -124 | -123 | -123 | -123 | -119 | -124 | -122 | ||||||||||
B3LYP | -125 | -127 | -130 | -129 | -129 | -130 | -126 | -129 | -129 | -131 | -128 | -129 | |||||||
B3LYPultrafine | -127 | ||||||||||||||||||
B3PW91 | -135 | -137 | -140 | -140 | -140 | -141 | -138 | -140 | -141 | -140 | |||||||||
mPW1PW91 | -136 | -142 | -142 | -143 | -140 | -143 | -142 | ||||||||||||
M06-2X | -124 | -122 | |||||||||||||||||
PBE1PBE | -145 | ||||||||||||||||||
TPSSh | -141 | -142 | -141 | ||||||||||||||||
wB97X-D | -124 | -129 | -129 | -127 | -128 | -129 | -127 | -126 | |||||||||||
B97D3 | -131 | -135 | -135 | -133 | -134 | -134 | -134 | -133 | |||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -147 | -146 | -153 | -150 | -150 | -151 | -146 | -138 | -148 | -150 | -137 | -132 | -146 | |||||
MP2=FULL | -147 | -149 | -149 | -150 | -146 | -149 | -130 | -146 | |||||||||||
MP3 | -146 | ||||||||||||||||||
MP3=FULL | -146 | -146 | |||||||||||||||||
MP4 | -138 | ||||||||||||||||||
B2PLYP | -135 | -130 | |||||||||||||||||
Configuration interaction | CID | -153 | -151 | ||||||||||||||||
CISD | -146 | -153 | |||||||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | -135 | -136 | -136 | -137 | -134 | -134 | -135 | |||||||||||
QCISD(T) | -129 | ||||||||||||||||||
Coupled Cluster | CCD | -135 | -132 | ||||||||||||||||
CCSD | -137 | ||||||||||||||||||
CCSD(T) | -128 | ||||||||||||||||||
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 | cc-pVQZ | 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 | -194 | -198 | -194 | -198 | -194 | -189 | -192 | ||
density functional | B3LYP | -134 | -133 | -134 | -133 | -135 | -131 | -128 | ||
PBEPBE | -135 | |||||||||
Moller Plesset perturbation | MP2 | -160 | -154 | -159 | -153 | -160 | -155 | -137 |
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