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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 | |
---|---|---|
PM6 | ||
composite | G2 | -85 |
G3 | -92 | |
G3B3 | -93 | |
G4 | -89 | |
CBS-Q | -86 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -161 | -161 | -184 | -186 | -162 | -163 | |||
ROHF | -149 | -150 | ||||||||
density functional | LSDA | -96 | ||||||||
BLYP | -97 | |||||||||
B1B95 | -106 | -107 | ||||||||
B3LYP | -108 | -108 | -94 | -99 | -103 | -103 | ||||
B3LYPultrafine | -103 | -103 | ||||||||
B3PW91 | -116 | -116 | ||||||||
mPW1PW91 | -119 | -120 | ||||||||
M06-2X | -119 | -117 | ||||||||
PBEPBE | -111 | |||||||||
PBEPBEultrafine | -111 | |||||||||
PBE1PBE | -119 | -119 | ||||||||
HSEh1PBE | -115 | -116 | ||||||||
TPSSh | -115 | -116 | ||||||||
wB97X-D | -97 | -97 | -102 | -104 | -94 | -95 | ||||
B97D3 | -105 | |||||||||
Moller Plesset perturbation | MP2 | -132 | -132 | -70 | -83 | -120 | -120 | |||
MP2=FULL | -119 | -120 | ||||||||
ROMP2 | -123 | -124 | ||||||||
MP3 | -115 | |||||||||
MP3=FULL | -114 | |||||||||
MP4 | -109 | |||||||||
MP4=FULL | -109 | |||||||||
B2PLYP | -106 | -107 | ||||||||
B2PLYP=FULL | -106 | -107 | ||||||||
B2PLYP=FULLultrafine | -106 | -107 | ||||||||
Configuration interaction | CID | -125 | -129 | |||||||
CISD | -125 | -129 | ||||||||
Quadratic configuration interaction | QCISD | -107 | -108 | |||||||
QCISD(T) | -100 | -100 | ||||||||
QCISD(T)=FULL | -99 | -100 | ||||||||
Coupled Cluster | CCD | -107 | -108 | |||||||
CCSD | -107 | -108 | ||||||||
CCSD=FULL | -107 | -108 | ||||||||
CCSD(T) | -99 | -100 | ||||||||
CCSD(T)=FULL | -99 | -100 |
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