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Computational Chemistry Comparison and Benchmark DataBase Release 21 (August 2020) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Energy > Excited State > Singlet triplet gap |
composite | G1 | -48 |
---|---|---|
G2MP2 | -49 | |
G2 | -51 | |
G3B3 | -59 | |
G4 | -56 | |
CBS-Q | -63 |
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 | -134 | -120 | -131 | -121 | -130 | -130 | -129 | -128 | -128 | -132 | -127 | -128 | -130 | -130 | -129 | -130 | -130 | ||
density functional | LSDA | -98 | -83 | -80 | -80 | -79 | -77 | -77 | -78 | -75 | -77 | |||||||||
BLYP | -100 | -85 | -85 | -85 | -84 | -84 | -81 | -80 | -80 | -82 | -82 | -78 | ||||||||
B1B95 | -103 | -90 | -89 | -89 | 0 | -86 | -86 | -86 | -87 | -67 | -68 | |||||||||
B3LYP | -103 | -88 | -90 | -88 | -89 | -89 | -87 | -85 | -85 | -87 | -85 | -87 | -84 | -85 | -83 | -83 | ||||
B3LYPultrafine | -83 | |||||||||||||||||||
B3PW91 | -106 | -92 | -94 | -92 | -93 | -93 | -91 | -90 | -90 | -92 | -91 | -89 | ||||||||
mPW1PW91 | -108 | -94 | -97 | -94 | -96 | -96 | -94 | -93 | -93 | -95 | -94 | -92 | ||||||||
M06-2X | -88 | -83 | ||||||||||||||||||
PBEPBE | -104 | -90 | -90 | -90 | -89 | -89 | -87 | -88 | -87 | -85 | -86 | |||||||||
PBE1PBE | -96 | |||||||||||||||||||
TPSSh | -93 | -91 | -92 | -89 | ||||||||||||||||
wB97X-D | -93 | -93 | -92 | -89 | -88 | -92 | -88 | -87 | ||||||||||||
B97D3 | -97 | -93 | -91 | -90 | -89 | -90 | -90 | -89 | ||||||||||||
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 | -71 | -82 | -72 | -80 | -80 | -79 | -77 | -77 | -76 | -77 | -80 | -76 | |||||||
MP2=FULL | -71 | -82 | -72 | -80 | -80 | -78 | -76 | -76 | -76 | -79 | -76 | |||||||||
MP3 | -79 | |||||||||||||||||||
MP3=FULL | -79 | -78 | ||||||||||||||||||
MP4 | -65 | -72 | -70 | |||||||||||||||||
B2PLYP | -85 | -80 | ||||||||||||||||||
Configuration interaction | CID | -89 | ||||||||||||||||||
CISD | -90 | |||||||||||||||||||
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 | -63 | -77 | -65 | -76 | -76 | -74 | -74 | -76 | -75 | -74 | |||||||||
Coupled Cluster | CCD | -63 | -76 | -66 | -75 | -75 | -73 | -73 | -74 | -74 | ||||||||||
CCSD | -76 | |||||||||||||||||||
CCSD(T) | -69 | -67 | -66 | -67 | ||||||||||||||||
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 | -122 | -123 | -130 | ||||||
density functional | B3LYP | -90 | -90 | -90 | -90 | -84 | ||||
PBEPBE | -85 | |||||||||
Moller Plesset perturbation | MP2 | -72 | -72 | -71 | -72 | -72 |
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