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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 | G4 | -102 |
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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 | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -244 | -191 | -199 | -190 | -198 | -197 | -194 | -193 | -192 | -197 | -195 | -199 | -195 | -194 | -195 | -193 | -193 | -193 | ||
density functional | LSDA | -184 | -139 | -135 | -130 | ||||||||||||||||
BLYP | -186 | -139 | -138 | -138 | -137 | -136 | -132 | -131 | -129 | -134 | -137 | -130 | |||||||||
B1B95 | -201 | -147 | -145 | -144 | -139 | -141 | -139 | -138 | -141 | -145 | -139 | -140 | -137 | ||||||||
B3LYP | -188 | -141 | -141 | -140 | -140 | -139 | -136 | -135 | -133 | -137 | -136 | -141 | -134 | -133 | -135 | -132 | -132 | ||||
B3LYPultrafine | -140 | -132 | |||||||||||||||||||
B3PW91 | -200 | -153 | -154 | -153 | -153 | -153 | -150 | -150 | -148 | -151 | -154 | -148 | |||||||||
mPW1PW91 | -204 | -157 | -158 | -156 | -157 | -157 | -154 | -154 | -152 | -155 | -158 | -153 | |||||||||
M06-2X | -141 | -134 | |||||||||||||||||||
PBEPBE | -201 | -154 | -153 | -153 | -152 | -152 | -149 | -148 | -147 | -150 | -153 | -147 | -147 | -145 | |||||||
PBE1PBE | -158 | ||||||||||||||||||||
HSEh1PBE | -157 | -158 | -155 | -153 | |||||||||||||||||
TPSSh | -157 | -154 | -152 | ||||||||||||||||||
wB97X-D | -137 | -138 | -135 | -133 | -134 | -180 | -132 | -130 | |||||||||||||
B97D3 | -148 | -149 | -145 | -144 | -143 | -144 | -143 | -142 | |||||||||||||
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 | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -221 | -168 | -168 | -167 | -167 | -166 | -163 | -162 | -160 | -152 | -162 | -165 | -148 | -142 | -156 | -144 | -140 | -148 | ||
MP2=FULL | -220 | -167 | -167 | -166 | -166 | -165 | -162 | -161 | -159 | -151 | -164 | -147 | -141 | -156 | -143 | -139 | -147 | ||||
MP3 | -160 | -162 | |||||||||||||||||||
MP3=FULL | -159 | ||||||||||||||||||||
MP4 | -157 | -156 | -150 | ||||||||||||||||||
B2PLYP | -147 | -137 | |||||||||||||||||||
Configuration interaction | CID | -153 | -155 | -152 | -154 | -151 | |||||||||||||||
CISD | -153 | -156 | -152 | -155 | -151 | ||||||||||||||||
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 | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | -141 | -143 | -140 | -142 | -142 | -140 | -139 | -139 | -128 | -140 | -127 | |||||||||
QCISD(T) | -132 | -131 | -118 | -126 | -115 | ||||||||||||||||
Coupled Cluster | CCD | -141 | -142 | -140 | -141 | -141 | -139 | -139 | -138 | -127 | -139 | -125 | -134 | -122 | |||||||
CCSD | -142 | ||||||||||||||||||||
CCSD(T) | -132 | -131 | -118 | -114 | -126 | -115 | |||||||||||||||
CCSD(T)=FULL | -133 | -115 | -114 | ||||||||||||||||||
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 | aug-cc-pVQZ | 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 | -193 | -202 | -193 | -202 | -197 | -192 | -195 | ||
density functional | B3LYP | -140 | -141 | -140 | -141 | -144 | -141 | -133 | ||
PBEPBE | -146 | |||||||||
Moller Plesset perturbation | MP2 | -169 | -168 | -168 | -167 | -173 | -168 | -147 |
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