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 |
C5H10S | 2H-Thiopyran, tetrahydro- |
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 152.81 | 152.51 | 153.31 | 153.21 | 153.91 | 154.01 | 153.91 | 154.01 | 154.31 | 154.31 | 153.91 | 153.91 | 154.21 | 154.01 | 154.31 | 154.31 | |
density functional | LSDA | 151.11 | 150.51 | 151.91 | 151.31 | 152.61 | 152.61 | 152.51 | 152.31 | 152.41 | 152.71 | 152.31 | 152.71 | 152.51 | ||||
BLYP | 151.71 | 151.51 | 152.71 | 152.11 | 153.51 | 153.21 | 153.11 | 153.01 | 153.21 | 153.41 | 152.91 | 153.01 | ||||||
B1B95 | 151.61 | 152.01 | 151.71 | 152.91 | 152.91 | 152.81 | 152.61 | 152.71 | 153.21 | 152.81 | 153.01 | 152.91 | 152.91 | |||||
B3LYP | 151.81 | 151.61 | 152.71 | 152.31 | 153.31 | 153.31 | 153.31 | 153.21 | 153.41 | 153.61 | 153.31 | 153.11 | 153.51 | 153.51 | ||||
B3LYPultrafine | 153.31 | 153.51 | 153.61 | |||||||||||||||
B3PW91 | 151.41 | 152.61 | 152.31 | 83.61 | 83.61 | 153.31 | 153.61 | 153.21 | 153.31 | |||||||||
mPW1PW91 | 151.41 | 152.51 | 152.21 | 153.41 | 153.21 | 153.51 | 153.21 | 153.31 | ||||||||||
M06-2X | 152.21 | 152.81 | ||||||||||||||||
PBEPBE | 151.01 | 153.01 | 153.11 | 153.01 | 152.81 | 152.91 | 153.21 | 152.81 | 153.21 | |||||||||
PBEPBEultrafine | 153.31 | |||||||||||||||||
PBE1PBE | 153.21 | |||||||||||||||||
HSEh1PBE | 152.31 | 153.21 | 153.21 | 153.31 | ||||||||||||||
TPSSh | 153.21 | 153.21 | 153.21 | 153.31 | ||||||||||||||
wB97X-D | 152.81 | 153.41 | 153.41 | 153.31 | 153.21 | 153.41 | 153.41 | 153.51 | ||||||||||
B97D3 | 152.01 | 153.11 | 153.11 | 153.11 | 153.31 | 152.71 | 153.31 | 153.11 | ||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 150.91 | 152.31 | 151.61 | 152.41 | 152.51 | 152.41 | 152.11 | 152.21 | 152.61 | 152.11 | 152.11 | 152.41 | 152.21 | 152.51 | |||
MP2=FULL | 150.91 | 152.31 | 151.61 | 152.61 | 152.51 | 152.51 | 152.31 | 152.11 | 152.31 | |||||||||
MP3 | 152.91 | 152.81 | ||||||||||||||||
MP3=FULL | 152.91 | 152.71 | ||||||||||||||||
B2PLYP | 153.11 | 153.01 | ||||||||||||||||
B2PLYP=FULLultrafine | 153.11 | |||||||||||||||||
Configuration interaction | CID | 151.71 | 152.91 | 152.41 | 153.31 | 153.21 | ||||||||||||
CISD | 151.71 | 152.81 | 152.41 | 153.31 | 153.11 | |||||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 151.01 | 152.41 | 152.81 | 152.81 | 152.81 | 152.61 | 152.51 | ||||||||||
Coupled Cluster | CCD | 153.11 | ||||||||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 153.71 | 153.91 | 153.41 | 153.91 | 153.71 | 153.71 | 154.41 | ||
density functional | B1B95 | 151.81 | 152.71 | |||||||
B3LYP | 152.41 | 153.11 | 152.31 | 153.21 | 152.41 | 152.51 | 153.71 | |||
PBEPBE | 153.31 | |||||||||
Moller Plesset perturbation | MP2 | 151.51 | 152.31 | 150.81 | 152.21 | 151.41 | 151.21 | 152.51 |