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 | G4 | -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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -222 | -208 | -208 | -205 | -205 | -205 | -192 | -202 | -202 | -203 | -198 | -204 | -200 | -198 | -191 | -189 | -189 | -200 | -188 | |
density functional | LSDA | 0 | 0 | 0 | -0 | -0 | 0 | 0 | -0 | 0 | 0 | 0 | 0 | 0 | -0 | ||||||
BLYP | -165 | -146 | -146 | -141 | -139 | -139 | -115 | -135 | -135 | -138 | -140 | -132 | -132 | ||||||||
B1B95 | -172 | -153 | -153 | -240 | -146 | -146 | -125 | -143 | -143 | -144 | -147 | -138 | -122 | -109 | -138 | ||||||
B3LYP | -170 | -152 | -152 | -147 | -146 | -146 | -125 | -142 | -142 | -145 | -136 | -146 | -139 | -135 | -121 | -119 | -117 | -139 | |||
B3LYPultrafine | -146 | -119 | |||||||||||||||||||
B3PW91 | -177 | -158 | -158 | -153 | -152 | -152 | -131 | -149 | -149 | -151 | -152 | -145 | -145 | ||||||||
mPW1PW91 | -180 | -161 | -161 | -157 | -156 | -156 | -136 | -152 | -152 | -155 | -156 | -149 | -149 | ||||||||
M06-2X | -147 | -138 | |||||||||||||||||||
PBEPBE | -173 | -152 | -152 | -147 | -146 | -146 | -122 | -142 | -142 | -145 | -146 | -138 | -118 | -115 | -138 | ||||||
PBE1PBE | -156 | ||||||||||||||||||||
HSEh1PBE | -161 | -156 | -135 | -149 | |||||||||||||||||
TPSSh | -151 | -130 | -150 | -144 | |||||||||||||||||
wB97X-D | -152 | -146 | -125 | -143 | -137 | -125 | -138 | -119 | |||||||||||||
B97D3 | -158 | -150 | -123 | -146 | -123 | -140 | -142 | -115 | |||||||||||||
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 | -145 | -129 | -129 | -128 | -132 | -132 | -111 | -128 | -128 | -126 | -121 | -132 | -118 | -111 | -107 | -99 | -118 | |||
MP2=FULL | -145 | -129 | -129 | -128 | -132 | -132 | -111 | -127 | -127 | -126 | -132 | -119 | -111 | -107 | -98 | -119 | |||||
MP3 | -141 | -141 | |||||||||||||||||||
MP3=FULL | -141 | -124 | |||||||||||||||||||
MP4 | -118 | -125 | -121 | ||||||||||||||||||
B2PLYP | -142 | -133 | |||||||||||||||||||
Configuration interaction | CID | -147 | -147 | -148 | -149 | -146 | |||||||||||||||
CISD | -147 | -147 | -148 | -150 | -147 | ||||||||||||||||
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 | -138 | -138 | -139 | -137 | -137 | -122 | -134 | -134 | -132 | -136 | -128 | -128 | ||||||||
QCISD(T) | -128 | -127 | -119 | -109 | -104 | -119 | |||||||||||||||
Coupled Cluster | CCD | -137 | -137 | -137 | -135 | -135 | -119 | -132 | -132 | -129 | -134 | -125 | -116 | -110 | -125 | ||||||
CCSD | -137 | ||||||||||||||||||||
CCSD(T) | -126 | -126 | -118 | -113 | -108 | -103 | -118 | ||||||||||||||
CCSD(T)=FULL | -127 | -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 | -203 | -201 | -206 | -203 | -203 | -204 | -198 | ||
density functional | B3LYP | -143 | -142 | -144 | -142 | -143 | -143 | -136 | ||
PBEPBE | -135 | |||||||||
Moller Plesset perturbation | MP2 | -123 | -126 | -122 | -124 | -122 | -121 | -115 |
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