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 |
CH2ClCHClCH3 | Propane, 1,2-dichloro- |
CH2ClCHCl2 | 1,1,2-trichloroethane |
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 | 63.41 | 65.71 | 63.81 | 64.51 | 63.01 | 63.01 | 63.11 | 63.11 | 63.11 | 63.01 | 60.71 | 63.21 | 63.11 | 63.51 | 63.11 | 63.11 | |
density functional | BLYP | 63.81 | 66.31 | 64.31 | 64.91 | 62.51 | 63.41 | 63.41 | 63.41 | 63.51 | 63.61 | 63.41 | 63.51 | 63.81 | ||||
B1B95 | 64.11 | 64.41 | 64.81 | 63.41 | 63.41 | 63.31 | 63.41 | 63.51 | 63.51 | 63.41 | 63.61 | 63.71 | ||||||
B3LYP | 63.81 | 66.01 | 64.11 | 64.61 | 63.21 | 63.21 | 63.21 | 63.31 | 63.41 | 63.21 | 60.61 | 63.31 | 63.31 | 63.31 | ||||
B3LYPultrafine | 63.21 | 63.21 | 63.01 | 63.01 | ||||||||||||||
B3PW91 | 66.01 | 64.11 | 64.51 | 63.11 | 63.11 | 63.11 | 63.21 | 63.31 | 63.21 | 63.31 | 63.51 | |||||||
mPW1PW91 | 66.11 | 64.51 | 63.21 | 63.21 | 63.21 | 63.21 | 63.21 | 63.31 | 63.21 | 63.61 | ||||||||
M06-2X | 64.31 | 61.41 | ||||||||||||||||
PBEPBE | 66.41 | 63.31 | 63.31 | 63.31 | 63.31 | 63.41 | 63.51 | 63.31 | ||||||||||
PBEPBEultrafine | 63.11 | |||||||||||||||||
PBE1PBE | 63.21 | |||||||||||||||||
HSEh1PBE | 61.91 | 61.31 | 61.31 | 61.21 | ||||||||||||||
TPSSh | 63.51 | 63.51 | 64.11 | 63.71 | ||||||||||||||
wB97X-D | 63.31 | 62.81 | 62.71 | 62.71 | 62.81 | 62.71 | 62.91 | 62.91 | ||||||||||
B97D3 | 63.71 | 62.71 | 62.71 | 62.71 | 62.91 | 63.71 | 62.91 | 63.71 | ||||||||||
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 | ||
Moller Plesset perturbation | MP2 | 65.31 | 64.01 | 64.11 | 64.01 | 63.11 | 63.61 | 64.11 | 63.41 | 61.51 | 63.31 | |||||||
MP2=FULL | 63.21 | 63.11 | 63.11 | 63.41 | ||||||||||||||
MP3 | 63.11 | 63.31 | ||||||||||||||||
MP3=FULL | 63.51 | |||||||||||||||||
B2PLYP | 60.91 | 63.81 | ||||||||||||||||
B2PLYP=FULLultrafine | 63.31 | |||||||||||||||||
Configuration interaction | CID | 63.01 | ||||||||||||||||
CISD | 63.01 | |||||||||||||||||
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 | ||
Quadratic configuration interaction | QCISD | 63.31 | ||||||||||||||||
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 | 64.51 | 63.41 | 64.51 | 63.41 | 64.71 | 64.71 | 62.51 | ||
density functional | B1B95 | 64.61 | 63.61 | |||||||
B3LYP | 64.81 | 63.71 | 64.71 | 63.61 | 64.81 | 64.81 | 62.61 | |||
PBEPBE | 63.01 | |||||||||
Moller Plesset perturbation | MP2 | 64.31 | 63.81 | 64.71 | 63.91 | 64.51 | 64.71 | 63.81 |