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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 | -108 |
---|---|---|
G2MP2 | -109 | |
G2 | -111 | |
G3 | -121 | |
G3B3 | -122 | |
G4 | -118 | |
CBS-Q | -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 | aug-cc-pVQZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -365 | -278 | -278 | -284 | -266 | -266 | -265 | -264 | -264 | -262 | -265 | -266 | -261 | -260 | -264 | -260 | -260 | -260 | |
density functional | LSDA | -147 | -129 | -129 | -127 | -122 | -122 | -120 | -121 | -121 | -121 | -120 | -123 | -119 | -120 | -118 | ||||
BLYP | -151 | -132 | -132 | -130 | -126 | -126 | -124 | -124 | -124 | -126 | -124 | -127 | -124 | |||||||
B1B95 | -179 | -151 | -151 | -150 | -144 | -144 | -143 | -143 | -143 | -143 | -143 | -145 | -142 | -143 | -141 | |||||
B3LYP | -172 | -146 | -146 | -145 | -141 | -141 | -139 | -139 | -139 | -140 | -138 | -142 | -138 | -137 | -139 | -137 | -136 | |||
B3LYPultrafine | -141 | -138 | -142 | -138 | -139 | -137 | ||||||||||||||
B3PW91 | -183 | -155 | -155 | -154 | -150 | -150 | -148 | -148 | -148 | -149 | -148 | -151 | -147 | |||||||
mPW1PW91 | -192 | -162 | -162 | -162 | -157 | -157 | -155 | -155 | -155 | -156 | -155 | -157 | -154 | -155 | -153 | |||||
M06-2X | -175 | -147 | -147 | -149 | -140 | -140 | -140 | -140 | -140 | -139 | -139 | -141 | -139 | -139 | -138 | |||||
PBEPBE | -161 | -140 | -140 | -138 | -134 | -134 | -132 | -133 | -133 | -134 | -133 | -135 | -132 | -133 | -131 | |||||
PBEPBEultrafine | -134 | -133 | -135 | -132 | -133 | -131 | ||||||||||||||
PBE1PBE | -192 | -162 | -162 | -161 | -156 | -156 | -155 | -155 | -155 | -156 | -155 | -157 | -154 | -155 | -153 | |||||
HSEh1PBE | -192 | -161 | -161 | -161 | -156 | -156 | -155 | -154 | -154 | -156 | -154 | -157 | -154 | -155 | -153 | |||||
TPSSh | -156 | -156 | -154 | -150 | -150 | -149 | -149 | -150 | -149 | -151 | -149 | -149 | -148 | |||||||
wB97X-D | -152 | -146 | -145 | -145 | -145 | -145 | -144 | -143 | ||||||||||||
B97D3 | -149 | -142 | -140 | -141 | -140 | -141 | -142 | -141 | ||||||||||||
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 | -151 | -104 | -104 | -95 | -87 | -87 | -84 | -86 | -86 | -79 | -86 | -88 | -75 | -69 | -81 | -71 | -67 | ||
MP2=FULL | -151 | -104 | -104 | -94 | -88 | -88 | -85 | -86 | -86 | -79 | -86 | -88 | -76 | -70 | -81 | -73 | -68 | |||
MP3 | -127 | -126 | -128 | -127 | -117 | |||||||||||||||
MP3=FULL | -127 | -126 | -128 | -127 | -117 | |||||||||||||||
MP4 | -104 | -92 | -89 | -88 | -93 | -79 | -87 | -77 | ||||||||||||
MP4=FULL | -104 | -92 | -89 | -93 | -81 | -87 | -78 | |||||||||||||
Configuration interaction | CID | -164 | -164 | -163 | -157 | -157 | ||||||||||||||
CISD | -176 | -176 | -176 | -166 | -165 | |||||||||||||||
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 | -166 | -166 | -166 | -154 | -154 | -152 | -153 | -153 | -146 | -153 | -154 | -145 | -151 | -143 | |||||
QCISD(T) | -135 | -134 | -136 | -126 | -132 | -124 | ||||||||||||||
Coupled Cluster | CCD | -142 | -142 | -139 | -129 | -129 | -127 | -128 | -128 | -120 | -129 | -129 | -119 | -125 | -116 | |||||
CCSD | -155 | -154 | -155 | -146 | -142 | -152 | -144 | -142 | ||||||||||||
CCSD=FULL | -155 | -154 | -155 | -146 | -143 | -152 | -144 | -142 | ||||||||||||
CCSD(T) | -134 | -133 | -134 | -124 | -121 | -130 | -122 | -120 | ||||||||||||
CCSD(T)=FULL | -134 | -133 | -134 | -125 | -122 | -131 | -123 | -121 | ||||||||||||
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 | -291 | -270 | -294 | -268 | -291 | -291 | -261 | ||
density functional | B3LYP | -150 | -144 | -150 | -144 | -145 | -145 | -137 | ||
PBEPBE | -132 | |||||||||
Moller Plesset perturbation | MP2 | -96 | -87 | -90 | -84 | -91 | -90 | -74 |
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