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 | -58 |
G3 | -67 | |
G3B3 | -66 | |
G4 | -64 | |
CBS-Q | -69 |
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 | -146 | -130 | -138 | -132 | -138 | -138 | -137 | -137 | -137 | -144 | -138 | -140 | -143 | -143 | -141 | -143 | -143 | -143 | |
density functional | LSDA | -110 | 556 | -89 | -91 | -88 | -88 | -87 | -86 | -86 | -86 | -88 | -84 | -86 | ||||||
BLYP | -112 | -93 | -92 | -93 | -92 | -92 | -90 | -89 | -89 | -91 | -92 | -90 | ||||||||
B1B95 | -102 | -97 | -102 | -97 | -99 | -98 | -99 | -99 | -97 | -99 | -95 | -96 | -97 | -95 | -95 | |||||
B3LYP | -115 | -96 | -97 | -97 | -97 | -97 | -96 | -95 | -95 | -96 | -95 | -97 | -95 | -94 | -95 | -94 | -94 | |||
B3LYPultrafine | -97 | -94 | ||||||||||||||||||
B3PW91 | -119 | -100 | -101 | -101 | -101 | -101 | -100 | -99 | -99 | -101 | -101 | -100 | ||||||||
mPW1PW91 | -121 | -99 | -104 | -103 | -101 | -101 | -100 | -99 | -102 | -104 | -101 | -101 | ||||||||
M06-2X | -94 | -91 | ||||||||||||||||||
PBEPBE | -117 | -98 | -97 | -98 | -97 | -97 | -95 | -95 | -95 | -96 | -97 | -95 | -95 | -95 | ||||||
PBE1PBE | -104 | |||||||||||||||||||
TPSSh | -102 | -101 | -102 | -101 | ||||||||||||||||
wB97X-D | -94 | -96 | -95 | -94 | -95 | -207 | -94 | -93 | ||||||||||||
B97D3 | -102 | -101 | -99 | -99 | -98 | -99 | -99 | -98 | ||||||||||||
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 | -86 | -73 | -89 | -75 | -88 | -88 | -86 | -85 | -85 | -82 | -86 | -87 | -80 | -83 | -77 | ||||
MP2=FULL | -86 | -73 | -88 | -75 | -87 | -87 | -86 | -84 | -84 | -81 | -87 | -79 | -83 | -77 | ||||||
MP3 | -86 | -86 | ||||||||||||||||||
MP3=FULL | -86 | -85 | ||||||||||||||||||
MP4 | -70 | -79 | -76 | |||||||||||||||||
B2PLYP | -93 | -90 | ||||||||||||||||||
Configuration interaction | CID | -82 | -95 | -83 | -95 | -93 | ||||||||||||||
CISD | -81 | -96 | -83 | -96 | -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 | ||
Quadratic configuration interaction | QCISD | -70 | -82 | -73 | -82 | -82 | -81 | -80 | -80 | -83 | -83 | -82 | ||||||||
QCISD(T) | -75 | -76 | -74 | -76 | -73 | |||||||||||||||
Coupled Cluster | CCD | -71 | -81 | -73 | -81 | -81 | -80 | -79 | -79 | -80 | -82 | -79 | -81 | -77 | ||||||
CCSD | -82 | |||||||||||||||||||
CCSD(T) | -75 | -76 | -74 | -72 | -75 | -73 | ||||||||||||||
CCSD(T)=FULL | -75 | -72 | ||||||||||||||||||
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 | -136 | -143 | -136 | -143 | -135 | -131 | -144 | ||
density functional | B3LYP | -99 | -99 | -99 | -99 | -99 | -96 | -95 | ||
PBEPBE | -95 | |||||||||
Moller Plesset perturbation | MP2 | -78 | -90 | -77 | -89 | -78 | -74 | -80 |
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