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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 | G2 | -90 |
G3 | -98 | |
G3B3 | -98 | |
G4 | -94 | |
CBS-Q | -99 |
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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -231 | -263 | -184 | -188 | -188 | -188 | -188 | -188 | -187 | -188 | -186 | -187 | -187 | -188 | -187 | -187 | -187 | ||
density functional | LSDA | -135 | -108 | -108 | -114 | -109 | -109 | -109 | -109 | -109 | -106 | -108 | -105 | -108 | -105 | |||||
BLYP | -139 | -116 | -114 | -117 | -115 | -115 | -115 | -115 | -115 | -114 | -114 | -113 | ||||||||
B1B95 | -149 | -122 | -127 | -124 | -124 | -125 | -123 | -123 | -121 | -122 | -120 | -121 | -123 | -120 | -121 | |||||
B3LYP | -147 | -123 | -121 | -125 | -123 | -123 | -123 | -122 | -122 | -121 | -122 | -121 | -120 | -120 | -122 | -120 | -120 | |||
B3LYPultrafine | -123 | -120 | ||||||||||||||||||
B3PW91 | -153 | -129 | -127 | -131 | -128 | -128 | -128 | -128 | -128 | -127 | -127 | -127 | ||||||||
mPW1PW91 | -157 | -133 | -131 | -135 | -132 | -132 | -132 | -132 | -132 | -131 | -131 | -131 | ||||||||
M06-2X | -121 | -118 | -114 | |||||||||||||||||
PBEPBE | -146 | -122 | -120 | -124 | -122 | -122 | -122 | -121 | -121 | -120 | -121 | -120 | -119 | -121 | -120 | -119 | ||||
PBE1PBE | -133 | |||||||||||||||||||
TPSSh | -129 | -129 | -128 | -128 | ||||||||||||||||
wB97X-D | -119 | -124 | -124 | -123 | -123 | -239 | -121 | -121 | ||||||||||||
B97D3 | -129 | -129 | -128 | -128 | -126 | -128 | -127 | -126 | -126 | |||||||||||
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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -165 | -112 | -121 | -118 | -124 | -124 | -124 | -123 | -123 | -115 | -122 | -121 | -113 | -121 | -112 | ||||
MP2=FULL | -164 | -111 | -121 | -117 | -123 | -123 | -123 | -122 | -122 | -114 | -121 | -112 | -121 | -111 | ||||||
MP3 | -126 | -126 | ||||||||||||||||||
MP3=FULL | -125 | -125 | ||||||||||||||||||
MP4 | -93 | -112 | -111 | |||||||||||||||||
B2PLYP | -122 | -118 | ||||||||||||||||||
Configuration interaction | CID | -132 | -134 | -135 | -136 | -136 | ||||||||||||||
CISD | -134 | -134 | -135 | -136 | -136 | |||||||||||||||
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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | -119 | -121 | -121 | -121 | -120 | -120 | -114 | -119 | -113 | ||||||||||
QCISD(T) | -111 | -110 | -103 | -111 | -103 | |||||||||||||||
Coupled Cluster | CCD | -120 | -119 | -123 | -121 | -121 | -121 | -121 | -121 | -111 | -119 | -111 | -119 | -110 | ||||||
CCSD | -122 | |||||||||||||||||||
CCSD(T) | -109 | -103 | -100 | -110 | -102 | |||||||||||||||
CCSD(T)=FULL | -101 | |||||||||||||||||||
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 | 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 | -195 | -186 | ||||||
density functional | B3LYP | -129 | -127 | -129 | -127 | -129 | -123 | -120 | ||
PBEPBE | -119 | |||||||||
Moller Plesset perturbation | MP2 | -123 | -129 | -123 | -128 | -120 | -113 | -113 |
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