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 |
C3H8O2 | Propylene glycol |
HOCH2COOH | Hydroxyacetic acid |
C2H6O2 | 1,2-Ethanediol |
C3H6O2 | 1,3-Dioxolane |
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 | 51.51 | 49.41 | 49.41 | 50.61 | 51.31 | 51.31 | 51.31 | 51.51 | 51.51 | 52.01 | 6.61 | 51.41 | 51.91 | 51.91 | 52.01 | 52.01 | |
density functional | BLYP | 48.41 | 48.61 | 48.61 | 50.11 | 51.31 | 50.81 | 51.51 | 50.61 | 50.91 | 50.81 | 49.91 | 51.31 | 51.71 | ||||
B1B95 | 48.51 | 48.01 | 48.01 | 49.71 | 50.31 | 50.41 | 51.01 | 50.31 | 50.61 | 50.41 | 50.31 | 50.91 | 51.11 | |||||
B3LYP | 48.51 | 48.61 | 48.61 | 50.21 | 50.71 | 50.81 | 51.41 | 50.71 | 50.91 | 51.61 | 6.41 | 50.11 | 51.41 | 51.61 | ||||
B3LYPultrafine | 50.71 | 51.91 | ||||||||||||||||
B3PW91 | 48.41 | 48.41 | 50.01 | 50.61 | 50.71 | 51.31 | 50.71 | 50.81 | 50.01 | 51.31 | 50.71 | |||||||
mPW1PW91 | 48.31 | 49.91 | 50.51 | 50.61 | 51.21 | 50.61 | 50.81 | 50.81 | 50.01 | 50.71 | ||||||||
M06-2X | 48.41 | 6.11 | ||||||||||||||||
PBEPBE | 48.11 | 50.31 | 50.51 | 51.21 | 50.41 | 50.61 | 50.51 | 49.71 | 51.01 | |||||||||
PBEPBEultrafine | 50.31 | |||||||||||||||||
PBE1PBE | 6.21 | |||||||||||||||||
HSEh1PBE | 5.21 | 6.31 | 6.31 | 6.31 | ||||||||||||||
TPSSh | 50.71 | 51.31 | 50.21 | 51.21 | ||||||||||||||
wB97X-D | 49.21 | 50.71 | 51.31 | 50.91 | 51.41 | 51.31 | 51.31 | 51.51 | ||||||||||
B97D3 | 49.61 | 51.11 | 51.81 | 51.31 | 51.91 | 51.71 | 51.61 | 51.81 | ||||||||||
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 | 48.71 | 48.71 | 50.21 | 50.41 | 50.61 | 51.41 | 50.51 | 53.21 | 6.11 | 50.01 | |||||||
MP2=FULL | 50.41 | 50.51 | 51.01 | |||||||||||||||
MP3 | 50.61 | 50.91 | ||||||||||||||||
MP3=FULL | 50.81 | 51.41 | ||||||||||||||||
B2PLYP | 6.31 | 51.21 | ||||||||||||||||
B2PLYP=FULLultrafine | 50.91 | |||||||||||||||||
Configuration interaction | CID | 50.81 | ||||||||||||||||
CISD | 50.81 | |||||||||||||||||
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 | 48.81 | ||||||||||||||||
Coupled Cluster | CCD | 50.71 | ||||||||||||||||
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 | 51.11 | 51.61 | 50.91 | 51.61 | 51.11 | 51.11 | 51.91 | ||
density functional | B1B95 | 50.41 | 51.01 | |||||||
B3LYP | 49.81 | 53.61 | 50.41 | 51.01 | 45.31 | 49.81 | 51.61 | |||
PBEPBE | 51.31 | |||||||||
Moller Plesset perturbation | MP2 | 50.21 | 50.21 | 50.71 | 49.91 | 49.91 | 51.11 |