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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 | AM1 | |
---|---|---|
PM3 | ||
composite | G2 | -84 |
G3 | -93 | |
G3B3 | -89 | |
G4 | -87 | |
CBS-Q | -97 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -172 | -176 | -173 | -177 | -173 | -170 | -177 | ||
ROHF | -136 | |||||||||
density functional | BLYP | -113 | ||||||||
B1B95 | -120 | |||||||||
B3LYP | -124 | -123 | -124 | -123 | -125 | -123 | -120 | |||
B3LYPultrafine | -120 | |||||||||
B3PW91 | -126 | |||||||||
mPW1PW91 | -130 | |||||||||
M06-2X | -111 | |||||||||
PBEPBE | -120 | |||||||||
PBEPBEultrafine | -120 | |||||||||
PBE1PBE | -131 | |||||||||
HSEh1PBE | -130 | |||||||||
TPSSh | -126 | |||||||||
wB97X-D | -122 | -120 | -122 | -120 | -125 | -122 | -118 | |||
B97D3 | -123 | |||||||||
Moller Plesset perturbation | MP2 | -62 | -102 | -62 | -101 | -63 | -64 | -98 | ||
MP2=FULL | -97 | |||||||||
ROMP2 | -126 | |||||||||
B2PLYP | -114 | |||||||||
B2PLYP=FULL | -114 | |||||||||
B2PLYP=FULLultrafine | -114 | |||||||||
Configuration interaction | CID | -122 | ||||||||
CISD | -124 | |||||||||
Quadratic configuration interaction | QCISD | -107 | ||||||||
QCISD(T) | -98 | |||||||||
QCISD(T)=FULL | -98 | |||||||||
Coupled Cluster | CCD | -103 | ||||||||
CCSD | -107 | |||||||||
CCSD=FULL | -108 | |||||||||
CCSD(T) | -97 | |||||||||
CCSD(T)=FULL | -98 |
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