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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 | -96 |
---|---|---|
G2MP2 | -100 | |
G2 | -99 | |
G3 | -107 | |
G3B3 | -107 | |
G4 | -103 | |
CBS-Q | -94 |
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 | -208 | -175 | -186 | -180 | -186 | -186 | -185 | -184 | -184 | -185 | -185 | -185 | -183 | -182 | -183 | -182 | -182 | -182 | |
density functional | LSDA | -133 | -114 | -116 | -115 | -115 | -115 | -111 | -111 | -114 | -113 | -114 | -110 | -113 | -110 | |||||
BLYP | -135 | -113 | -116 | -117 | -117 | -117 | -117 | -113 | -113 | -117 | -115 | -116 | -112 | |||||||
B1B95 | -145 | -126 | -125 | -126 | -126 | -126 | -123 | -123 | -125 | -125 | -125 | -122 | -124 | -122 | ||||||
B3LYP | -141 | -118 | -122 | -122 | -124 | -124 | -124 | -120 | -120 | -123 | -122 | -123 | -119 | -119 | -122 | -119 | -119 | |||
B3LYPultrafine | -124 | -123 | -119 | -122 | -119 | |||||||||||||||
B3PW91 | -149 | -128 | -133 | -133 | -135 | -135 | -135 | -132 | -132 | -134 | -133 | -134 | -131 | |||||||
mPW1PW91 | -153 | -131 | -137 | -136 | -139 | -139 | -139 | -136 | -136 | -138 | -137 | -138 | -136 | -137 | -135 | |||||
M06-2X | -149 | -124 | -126 | -135 | -134 | -134 | -134 | -132 | -132 | -133 | -131 | -134 | -131 | -134 | -130 | |||||
PBEPBE | -144 | -123 | -127 | -128 | -129 | -129 | -130 | -126 | -126 | -129 | -127 | -128 | -126 | -128 | -125 | |||||
PBEPBEultrafine | -129 | -128 | -126 | -128 | -125 | |||||||||||||||
PBE1PBE | -153 | -137 | -136 | -139 | -139 | -139 | -136 | -136 | -139 | -137 | -138 | -136 | -138 | -135 | ||||||
HSEh1PBE | -153 | -129 | -134 | -134 | -136 | -136 | -136 | -133 | -133 | -136 | -134 | -135 | -132 | -135 | -132 | |||||
TPSSh | -135 | -135 | -131 | |||||||||||||||||
wB97X-D | -119 | -120 | -119 | -115 | -115 | -119 | -113 | -112 | ||||||||||||
B97D3 | -128 | -130 | -129 | -124 | -124 | -126 | -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 | -169 | -143 | -145 | -149 | -146 | -146 | -147 | -144 | -144 | -138 | -145 | -146 | -135 | -129 | -144 | -132 | -127 | ||
MP2=FULL | -169 | -143 | -145 | -148 | -146 | -146 | -146 | -143 | -143 | -137 | -145 | -146 | -134 | -128 | -143 | -132 | -126 | |||
MP3 | -143 | -143 | ||||||||||||||||||
MP3=FULL | -142 | -142 | ||||||||||||||||||
MP4 | -131 | -134 | -131 | -133 | -134 | -122 | -132 | -119 | ||||||||||||
MP4=FULL | -131 | -134 | -131 | -134 | -122 | -131 | -119 | |||||||||||||
Configuration interaction | CID | -143 | -147 | -148 | -150 | -148 | ||||||||||||||
CISD | -142 | -146 | -147 | -150 | -148 | |||||||||||||||
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 | -131 | -130 | -135 | -131 | -131 | -131 | -129 | -129 | -122 | -132 | -132 | -122 | -130 | -120 | |||||
QCISD(T) | -124 | -124 | -124 | -113 | -122 | -111 | ||||||||||||||
Coupled Cluster | CCD | -131 | -130 | -135 | -130 | -130 | -130 | -128 | -128 | -120 | -132 | -131 | -120 | -128 | -118 | |||||
CCSD | -132 | -133 | -133 | -122 | -119 | -130 | -120 | -118 | ||||||||||||
CCSD=FULL | -133 | -134 | -133 | -123 | -119 | -130 | -120 | -118 | ||||||||||||
CCSD(T) | -123 | -123 | -123 | -113 | -110 | -121 | -111 | -109 | ||||||||||||
CCSD(T)=FULL | -123 | -124 | -123 | -113 | -110 | -121 | -111 | -53 | ||||||||||||
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 | -185 | -185 | -184 | -184 | -184 | ||||
density functional | B3LYP | -127 | -127 | -126 | -127 | -120 | ||||
PBEPBE | -127 | |||||||||
Moller Plesset perturbation | MP2 | -154 | -155 | -153 | -154 | -135 |
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