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 | -57 |
G3 | -64 | |
G3B3 | -64 | |
G4 | -62 | |
CBS-Q | -68 |
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 | -176 | -144 | -143 | -142 | -141 | -141 | -133 | -133 | -133 | -143 | -138 | -144 | -141 | -138 | -135 | -134 | -134 | -134 | |
density functional | LSDA | -114 | -86 | -86 | -86 | -83 | -83 | -74 | -75 | -75 | -80 | -84 | -77 | -73 | -70 | |||||
BLYP | -118 | -90 | -89 | -88 | -86 | -86 | -76 | -78 | -78 | -85 | -88 | -82 | ||||||||
B1B95 | -123 | -94 | -93 | -91 | -91 | -83 | -84 | -84 | -89 | -93 | -87 | -84 | -82 | -79 | -79 | |||||
B3LYP | -122 | -94 | -94 | -92 | -91 | -91 | -82 | -83 | -83 | -90 | -87 | -93 | -88 | -84 | -81 | -79 | -79 | |||
B3LYPultrafine | -91 | -79 | ||||||||||||||||||
B3PW91 | -127 | -99 | -99 | -98 | -97 | -97 | -89 | -90 | -90 | -96 | -99 | -94 | ||||||||
mPW1PW91 | -130 | -102 | -102 | -101 | -100 | -100 | -92 | -93 | -93 | -100 | -102 | -98 | ||||||||
M06-2X | -91 | -85 | ||||||||||||||||||
PBEPBE | -124 | -96 | -95 | -95 | -93 | -93 | -83 | -85 | -85 | -92 | -95 | -90 | -87 | -81 | ||||||
PBE1PBE | -101 | |||||||||||||||||||
TPSSh | -98 | -90 | -97 | -95 | ||||||||||||||||
wB97X-D | -92 | -91 | -84 | -84 | -88 | -84 | -88 | -81 | ||||||||||||
B97D3 | -98 | -94 | -83 | -84 | -81 | -89 | -91 | -81 | ||||||||||||
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 | -120 | -90 | -97 | -89 | -94 | -94 | -84 | -85 | -85 | -86 | -89 | -94 | -83 | -80 | -73 | ||||
MP2=FULL | -120 | -89 | -96 | -88 | -93 | -93 | -83 | -84 | -84 | -85 | -94 | -82 | ||||||||
MP3 | -93 | -93 | ||||||||||||||||||
MP3=FULL | -93 | |||||||||||||||||||
MP4 | -81 | -86 | -77 | |||||||||||||||||
B2PLYP | -91 | -86 | ||||||||||||||||||
Configuration interaction | CID | -100 | -104 | -99 | -102 | -95 | ||||||||||||||
CISD | -100 | -105 | -99 | -103 | -95 | |||||||||||||||
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 | -94 | -93 | -93 | -91 | -91 | -84 | -84 | -84 | -86 | -92 | -84 | ||||||||
QCISD(T) | -85 | -85 | -77 | -76 | -70 | |||||||||||||||
Coupled Cluster | CCD | -92 | -92 | -91 | -90 | -90 | -82 | -83 | -83 | -83 | -91 | -81 | -80 | -74 | ||||||
CCSD | -92 | |||||||||||||||||||
CCSD(T) | -85 | -77 | -76 | -70 | ||||||||||||||||
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 | -142 | -142 | -143 | -142 | -147 | -144 | -140 | ||
density functional | B3LYP | -91 | -90 | -91 | -90 | -95 | -93 | -86 | ||
PBEPBE | -88 | |||||||||
Moller Plesset perturbation | MP2 | -88 | -92 | -88 | -91 | -93 | -89 | -82 |
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