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 |
composite | G2 | -91 |
---|---|---|
G3 | -98 | |
G3B3 | -98 | |
G4 | -94 | |
CBS-Q | -95 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -168 | -174 | -169 | -175 | -171 | -168 | -172 | ||
density functional | BLYP | -112 | ||||||||
B1B95 | -120 | |||||||||
B3LYP | -120 | -121 | -120 | -121 | -121 | -119 | -116 | |||
B3LYPultrafine | -116 | |||||||||
B3PW91 | -130 | |||||||||
mPW1PW91 | -134 | |||||||||
M06-2X | -111 | |||||||||
PBEPBE | -128 | |||||||||
PBEPBEultrafine | -128 | |||||||||
PBE1PBE | -134 | |||||||||
HSEh1PBE | -134 | |||||||||
TPSSh | -133 | |||||||||
wB97X-D | -114 | -115 | -115 | -115 | -118 | -118 | -115 | |||
B97D3 | -123 | |||||||||
Moller Plesset perturbation | MP2 | -142 | -144 | -142 | -142 | -144 | -141 | -131 | ||
MP2=FULL | -130 | |||||||||
MP3 | -123 | |||||||||
MP3=FULL | -123 | |||||||||
MP4 | -118 | |||||||||
MP4=FULL | -118 | |||||||||
B2PLYP | -119 | |||||||||
B2PLYP=FULL | -119 | |||||||||
B2PLYP=FULLultrafine | -119 | |||||||||
Configuration interaction | CID | -123 | ||||||||
CISD | -123 | |||||||||
Quadratic configuration interaction | QCISD | -110 | ||||||||
QCISD(T) | -104 | |||||||||
QCISD(T)=FULL | -105 | |||||||||
QCISD(TQ) | -102 | |||||||||
QCISD(TQ)=FULL | -104 | |||||||||
Coupled Cluster | CCD | -110 | ||||||||
CCSD | -110 | |||||||||
CCSD=FULL | -113 | |||||||||
CCSD(T) | -104 | |||||||||
CCSD(T)=FULL | -106 |
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