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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 | G4 | -66 |
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -224 | -334 | -316 | -341 | -317 | -317 | -317 | -314 | -314 | -315 | -320 | -319 | -317 | -322 | -317 | -317 | |
density functional | LSDA | -10 | -82 | -82 | -84 | -85 | -85 | -85 | -83 | -83 | -86 | -90 | -85 | -91 | -85 | |||
BLYP | -108 | -103 | -103 | -105 | -107 | -107 | -107 | -105 | -105 | -109 | -111 | -108 | ||||||
B1B95 | -123 | -119 | -123 | -121 | -121 | -121 | -120 | -120 | -122 | -126 | -122 | -127 | -123 | |||||
B3LYP | -130 | -127 | -127 | -129 | -130 | -130 | -131 | -129 | -129 | -133 | -131 | -135 | -132 | -137 | -132 | |||
B3LYPultrafine | -130 | -132 | ||||||||||||||||
B3PW91 | -138 | -135 | -135 | -137 | -138 | -138 | -138 | -137 | -137 | -140 | -142 | -140 | ||||||
mPW1PW91 | -86 | -143 | -143 | -145 | -146 | -146 | -146 | -145 | -145 | -149 | -151 | -148 | ||||||
M06-2X | -139 | -139 | ||||||||||||||||
PBEPBE | -111 | -106 | -106 | -108 | -109 | -109 | -109 | -108 | -108 | -112 | -114 | -111 | ||||||
PBE1PBE | -143 | |||||||||||||||||
TPSSh | -135 | -135 | -137 | -137 | ||||||||||||||
wB97X-D | -145 | -148 | -149 | -147 | -150 | -149 | -150 | -150 | ||||||||||
B97D3 | -113 | -119 | -124 | -118 | -119 | -120 | -260 | |||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 94 | -4 | -49 | -0 | -33 | -33 | -33 | -33 | -33 | -31 | -33 | -35 | -28 | -34 | -26 | ||
MP2=FULL | 95 | -3 | -47 | 1 | -32 | -32 | -32 | -32 | -32 | -30 | -34 | -27 | ||||||
MP3 | -103 | -103 | ||||||||||||||||
MP3=FULL | -103 | -103 | ||||||||||||||||
MP4 | 2 | -16 | -16 | |||||||||||||||
B2PLYP | -93 | -95 | ||||||||||||||||
Configuration interaction | CID | -118 | -135 | -117 | -129 | -130 | ||||||||||||
CISD | -125 | -138 | -133 | -134 | ||||||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | -73 | -91 | -73 | -87 | -87 | -88 | -89 | -89 | -93 | -94 | -93 | ||||||
QCISD(T) | -72 | -69 | ||||||||||||||||
Coupled Cluster | CCD | -71 | -95 | -68 | -86 | -86 | -87 | -89 | -89 | -90 | -91 | -90 | -92 | -89 | ||||
CCSD(T) | -77 | -74 | -79 | -74 | ||||||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -344 | -323 | -343 | -325 | -337 | -341 | -315 | ||
density functional | B3LYP | -139 | -142 | -139 | -145 | -131 | -128 | -132 | ||
PBEPBE | -110 | |||||||||
Moller Plesset perturbation | MP2 | -9 | -41 | -0 | -35 | -135 | 2 | -31 |
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