Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name |
---|---|
SOCl2 | thionyl chloride |
SO2Cl2 | Sulfuryl chloride |
ClSSCl | Disulfur dichloride |
SCl2 | Sulfur dichloride |
SF5Cl | sulfur chloropentafluoride |
SCl | sulfur monochloride |
ClS2 | Sulfur chloride |
SFCl | Sulfur chloride fluoride |
semi-empirical | AM1 | 4 0.144 |
---|---|---|
PM3 | 4 0.084 | |
PM6 | 7 0.045 | |
composite | G2 | 4 0.014 |
G3 | 4 0.014 | |
G3B3 | 8 0.053 | |
G4 | 8 0.029 | |
CBS-Q | 4 0.014 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 8 0.156 | 8 0.028 | 8 0.159 | 8 0.028 | 7 0.445 | 7 0.326 | 8 0.030 | ||
density functional | BLYP | 1 0.056 | ||||||||
B1B95 | 6 0.212 | 6 0.044 | 1 0.002 | |||||||
B3LYP | 8 0.236 | 8 0.071 | 8 0.236 | 8 0.069 | 7 0.264 | 8 0.267 | 8 0.023 | |||
B3LYPultrafine | 1 0.028 | |||||||||
B3PW91 | 1 0.010 | |||||||||
mPW1PW91 | 1 0.003 | |||||||||
M06-2X | 1 0.005 | |||||||||
PBEPBE | 8 0.022 | |||||||||
PBEPBEultrafine | 1 0.024 | |||||||||
PBE1PBE | 1 0.001 | |||||||||
HSEh1PBE | 1 0.003 | |||||||||
TPSSh | 1 0.016 | |||||||||
wB97X-D | 1 0.186 | 1 0.042 | 1 0.187 | 1 0.041 | 1 0.217 | 1 0.218 | 1 0.007 | |||
B97D3 | 1 0.031 | |||||||||
Moller Plesset perturbation | MP2 | 8 0.265 | 8 0.038 | 8 0.263 | 8 0.039 | 8 0.280 | 8 0.286 | 8 0.020 | ||
MP2=FULL | 1 0.000 | |||||||||
MP3 | 1 0.013 | |||||||||
MP3=FULL | 1 0.011 | |||||||||
MP4=FULL | 1 0.017 | |||||||||
B2PLYP | 1 0.017 | |||||||||
B2PLYP=FULL | 1 0.016 | |||||||||
B2PLYP=FULLultrafine | 1 0.016 | |||||||||
Configuration interaction | CID | 1 0.000 | ||||||||
CISD | 1 0.000 | |||||||||
Quadratic configuration interaction | QCISD | 1 0.014 | ||||||||
QCISD(T) | 1 0.020 | |||||||||
QCISD(T)=FULL | 1 0.018 | |||||||||
Coupled Cluster | CCD | 1 0.012 | ||||||||
CCSD | 1 0.014 | |||||||||
CCSD=FULL | 1 0.010 | |||||||||
CCSD(T) | 1 0.020 | |||||||||
CCSD(T)=FULL | 1 0.017 |