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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 |
CH3OCHO | methyl formate |
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 | aug-cc-pCVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 112.11 | 117.91 | 117.91 | 120.01 | 116.81 | 116.81 | 117.11 | 117.11 | 116.81 | 117.41 | 117.41 | 116.81 | 117.21 | 116.91 | 117.41 | 117.31 | ||
density functional | BLYP | 109.41 | 114.91 | 114.91 | 115.91 | 116.51 | 114.81 | 115.71 | 115.21 | 115.21 | 114.81 | 114.71 | 115.41 | ||||||
B1B95 | 109.81 | 114.11 | 114.11 | 116.31 | 114.61 | 114.61 | 115.21 | 114.81 | 114.81 | 114.41 | 114.51 | 114.81 | 114.81 | 115.31 | |||||
B3LYP | 110.01 | 114.71 | 114.71 | 116.91 | 115.21 | 115.21 | 116.01 | 115.71 | 115.21 | 116.01 | 116.11 | 117.81 | 115.81 | 118.11 | 115.91 | ||||
B3LYPultrafine | 115.21 | 116.01 | 115.71 | 116.81 | |||||||||||||||
B3PW91 | 114.51 | 114.51 | 116.81 | 115.01 | 115.01 | 115.71 | 115.41 | 114.91 | 115.01 | 115.41 | 115.31 | 116.11 | |||||||
mPW1PW91 | 114.61 | 116.81 | 114.91 | 114.91 | 115.61 | 115.21 | 115.21 | 114.81 | 114.91 | 115.31 | 115.21 | ||||||||
M06-2X | 114.61 | 114.61 | 114.71 | 115.21 | 115.31 | 115.51 | |||||||||||||
PBEPBE | 113.11 | 114.21 | 114.21 | 115.01 | 114.61 | 114.51 | 114.11 | 114.91 | 116.91 | 114.61 | 114.91 | ||||||||
PBEPBEultrafine | 114.21 | ||||||||||||||||||
PBE1PBE | 114.81 | ||||||||||||||||||
HSEh1PBE | 114.41 | 114.81 | 115.51 | 115.21 | |||||||||||||||
TPSSh | 115.41 | 116.21 | 115.11 | 115.61 | |||||||||||||||
wB97X-D | 117.61 | 115.61 | 116.41 | 115.91 | 116.41 | 116.41 | 116.01 | 116.21 | |||||||||||
B97D3 | 113.81 | 114.81 | 115.51 | 115.11 | 115.51 | 115.51 | 115.21 | 115.41 | 115.41 | ||||||||||
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 | aug-cc-pCVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 113.91 | 113.91 | 115.81 | 114.71 | 113.91 | 114.51 | 114.41 | 113.81 | 113.71 | 114.41 | 113.51 | 113.81 | 113.81 | 114.61 | ||||
MP2=FULL | 113.91 | 114.71 | 113.91 | 114.51 | 114.01 | 113.61 | 113.61 | 114.21 | 114.41 | ||||||||||
MP3 | 114.61 | 114.91 | |||||||||||||||||
MP3=FULL | 115.01 | 115.61 | |||||||||||||||||
MP4 | 113.81 | ||||||||||||||||||
B2PLYP | 115.51 | 115.01 | 115.61 | 115.11 | |||||||||||||||
B2PLYP=FULLultrafine | 114.71 | 114.51 | 115.01 | 115.21 | |||||||||||||||
Configuration interaction | CID | 116.31 | |||||||||||||||||
CISD | 116.21 | ||||||||||||||||||
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 | aug-cc-pCVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 116.71 | 115.11 | 114.41 | 114.21 | 114.21 | 114.81 | 115.01 | |||||||||||
Coupled Cluster | CCD | 115.21 | |||||||||||||||||
CCSD | 115.11 | 114.21 | 114.81 | 115.11 | |||||||||||||||
CCSD=FULL | 115.11 | 114.11 | 114.71 | 114.91 | |||||||||||||||
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 | aug-cc-pCVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 119.51 | 116.41 | 119.51 | 116.61 | 119.91 | 119.91 | 117.31 | ||
density functional | B1B95 | 116.31 | 114.51 | |||||||
B3LYP | 116.81 | 115.01 | 116.91 | 115.21 | 117.11 | 117.21 | 116.71 | |||
PBEPBE | 116.01 | |||||||||
Moller Plesset perturbation | MP2 | 116.21 | 113.81 | 115.81 | 113.81 | 116.51 | 116.41 | 114.51 |