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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: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
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 | 52.51 | 50.61 | 51.61 | 51.51 | 52.01 | 52.01 | 52.01 | 52.01 | 52.01 | 52.01 | 51.91 | 51.91 | 51.91 | 51.81 | 51.91 | 51.91 | |
density functional | LSDA | 52.21 | 50.21 | 51.31 | 51.21 | 51.81 | 51.91 | 51.91 | 51.91 | 51.81 | 51.81 | 51.81 | 51.81 | 51.71 | ||||
BLYP | 52.51 | 50.41 | 51.51 | 51.41 | 52.41 | 52.11 | 52.11 | 52.11 | 52.11 | 52.11 | 52.01 | 51.91 | ||||||
B1B95 | 52.41 | 51.21 | 51.11 | 51.81 | 51.81 | 51.81 | 51.71 | 51.71 | 51.71 | 51.81 | 51.71 | 51.61 | 51.61 | |||||
B3LYP | 52.51 | 50.51 | 51.51 | 51.41 | 52.01 | 52.11 | 52.11 | 52.01 | 51.91 | 52.11 | 52.21 | 52.01 | 52.01 | 52.11 | ||||
B3LYPultrafine | 52.11 | 52.21 | 52.21 | |||||||||||||||
B3PW91 | 50.41 | 51.41 | 51.41 | 23.81 | 23.81 | 52.01 | 51.91 | 52.01 | 51.81 | |||||||||
mPW1PW91 | 50.41 | 51.41 | 51.41 | 52.01 | 51.91 | 51.91 | 51.91 | 51.81 | ||||||||||
M06-2X | 51.41 | 51.81 | ||||||||||||||||
PBEPBE | 50.31 | 52.01 | 52.01 | 52.01 | 52.01 | 52.01 | 52.01 | 52.01 | 52.01 | |||||||||
PBEPBEultrafine | 52.11 | |||||||||||||||||
PBE1PBE | 52.01 | |||||||||||||||||
HSEh1PBE | 51.21 | 52.01 | 52.01 | 51.91 | ||||||||||||||
TPSSh | 51.91 | 51.91 | 51.71 | 51.81 | ||||||||||||||
wB97X-D | 51.71 | 52.21 | 52.21 | 52.21 | 52.21 | 52.21 | 52.11 | 52.11 | ||||||||||
B97D3 | 51.31 | 52.11 | 52.11 | 52.11 | 52.11 | 51.91 | 52.11 | 51.91 | ||||||||||
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 | 50.71 | 51.31 | 51.41 | 51.61 | 51.91 | 51.81 | 51.51 | 51.81 | 51.61 | 51.61 | 51.81 | 51.51 | 51.51 | 51.51 | |||
MP2=FULL | 50.71 | 51.31 | 51.41 | 51.81 | 51.91 | 51.91 | 51.71 | 51.81 | 51.51 | |||||||||
MP3 | 51.91 | 51.91 | ||||||||||||||||
MP3=FULL | 51.81 | 52.01 | ||||||||||||||||
B2PLYP | 52.01 | 51.81 | ||||||||||||||||
B2PLYP=FULLultrafine | 52.01 | |||||||||||||||||
Configuration interaction | CID | 50.71 | 51.51 | 51.41 | 52.01 | 51.91 | ||||||||||||
CISD | 50.71 | 51.51 | 51.41 | 52.01 | 51.91 | |||||||||||||
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 | 50.61 | 51.41 | 51.91 | 52.01 | 52.01 | 51.81 | 51.81 | ||||||||||
Coupled Cluster | CCD | 52.01 | ||||||||||||||||
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 | 51.51 | 51.81 | 51.51 | 51.91 | 51.61 | 51.51 | 52.01 | ||
density functional | B1B95 | 51.31 | 51.71 | |||||||
B3LYP | 51.51 | 51.91 | 51.51 | 52.01 | 51.51 | 51.51 | 52.31 | |||
PBEPBE | 52.11 | |||||||||
Moller Plesset perturbation | MP2 | 51.31 | 51.51 | 50.91 | 51.51 | 51.21 | 51.01 | 51.61 |