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 |
CH2O2 | Dioxirane |
C2H4O4 | Formic acid dimer |
H2COO | Dioxymethyl radical |
H2COO+ | dioxymethyl cation |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2.72 | 4.22 | 4.22 | 2.42 | 2.52 | 2.62 | 3.11 | 2.42 | 2.42 | 2.32 | 2.02 | 2.32 | 3.02 | 2.22 | 2.12 | 2.72 | 2.22 | 2.71 | 2.22 | |
density functional | LSDA | 0.51 | 0.81 | 0.81 | 1.51 | 1.81 | 1.71 | 1.81 | 2.11 | 2.01 | 1.81 | 1.81 | 2.11 | 1.91 | 1.81 | 1.51 | 1.71 | ||||
BLYP | 1.72 | 0.92 | 0.92 | 0.62 | 0.92 | 0.82 | 0.92 | 1.12 | 1.12 | 0.92 | 1.31 | 1.51 | 1.02 | 0.92 | 1.01 | 1.11 | |||||
B1B95 | 2.02 | 0.72 | 0.72 | 0.92 | 1.22 | 1.22 | 1.12 | 1.32 | 1.32 | 1.61 | 1.41 | 1.71 | 1.32 | 1.22 | 1.01 | 1.12 | |||||
B3LYP | 1.92 | 0.72 | 0.72 | 0.82 | 1.02 | 1.02 | 1.02 | 1.22 | 1.22 | 1.12 | 1.31 | 1.12 | 1.22 | 1.02 | 1.41 | 0.82 | 0.92 | 1.31 | |||
B3LYPultrafine | 0.81 | 1.02 | 1.41 | 1.31 | 1.61 | 1.31 | 1.51 | 1.61 | 1.02 | 1.01 | 1.02 | ||||||||||
B3PW91 | 1.92 | 0.62 | 0.62 | 0.92 | 1.22 | 1.22 | 1.22 | 1.42 | 1.42 | 1.32 | 1.61 | 1.81 | 1.32 | 1.22 | 1.21 | 1.22 | |||||
mPW1PW91 | 2.02 | 0.72 | 0.72 | 0.92 | 1.22 | 1.22 | 1.22 | 1.42 | 1.42 | 1.32 | 1.51 | 1.71 | 1.32 | 1.22 | 1.11 | 1.41 | |||||
M06-2X | 1.01 | 1.51 | 1.32 | 0.61 | 1.02 | 1.11 | 1.01 | 1.21 | 1.21 | 1.22 | 1.02 | 1.01 | 1.21 | 0.92 | 0.61 | 0.82 | |||||
PBEPBE | 1.72 | 0.92 | 0.92 | 0.72 | 1.02 | 1.02 | 1.12 | 1.22 | 1.22 | 1.12 | 1.51 | 1.71 | 1.22 | 1.12 | 1.11 | 1.02 | |||||
PBEPBEultrafine | 1.21 | 1.02 | 1.41 | 1.51 | 1.71 | 1.51 | 1.71 | 1.61 | 1.51 | 1.11 | 1.41 | ||||||||||
PBE1PBE | 0.81 | 0.81 | 0.81 | 1.31 | 1.32 | 1.61 | 1.51 | 1.81 | 1.91 | 1.71 | 1.51 | 1.81 | 1.81 | 1.61 | 1.11 | 1.41 | |||||
HSEh1PBE | 0.81 | 0.72 | 0.81 | 1.31 | 1.22 | 1.61 | 1.22 | 1.81 | 1.81 | 1.71 | 1.51 | 1.81 | 1.71 | 1.32 | 1.11 | 1.41 | |||||
TPSSh | 0.41 | 1.11 | 1.11 | 1.01 | 1.12 | 1.41 | 1.02 | 1.51 | 1.51 | 1.12 | 1.21 | 1.51 | 1.41 | 1.02 | 1.31 | 0.81 | 1.11 | 1.21 | |||
wB97X-D | 0.41 | 1.21 | 0.92 | 0.81 | 1.12 | 1.21 | 1.02 | 1.31 | 1.22 | 1.31 | 1.11 | 1.12 | 1.12 | 1.02 | 1.21 | 0.71 | 0.92 | 1.11 | |||
B97D3 | 0.11 | 0.82 | 1.11 | 1.01 | 1.12 | 1.51 | 1.12 | 1.81 | 1.32 | 1.61 | 1.12 | 1.22 | 1.71 | 1.12 | 1.61 | 1.21 | 1.02 | 1.61 | 0.31 | ||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1.82 | 2.02 | 2.02 | 1.22 | 1.62 | 1.62 | 1.42 | 2.12 | 2.12 | 1.72 | 2.41 | 1.82 | 1.92 | 1.72 | 2.31 | 1.32 | 1.52 | 2.21 | ||
MP2=FULL | 1.72 | 2.02 | 2.02 | 1.22 | 1.62 | 1.62 | 1.42 | 2.02 | 2.12 | 1.72 | 2.61 | 2.61 | 1.92 | 1.92 | 2.41 | 1.81 | 1.62 | 2.31 | |||
MP3 | 0.61 | 0.42 | 0.51 | 0.31 | 1.11 | 0.51 | |||||||||||||||
MP3=FULL | 3.91 | 3.91 | 1.91 | 0.72 | 0.71 | 0.42 | 1.21 | 1.31 | 1.01 | 0.71 | 0.41 | 1.21 | 0.81 | 0.41 | 0.31 | ||||||
MP4 | 0.22 | 1.32 | 2.31 | 2.21 | 2.31 | 2.01 | 2.01 | 1.41 | 1.81 | ||||||||||||
MP4=FULL | 0.21 | 1.81 | 2.41 | 2.31 | 2.01 | 2.11 | 1.51 | 1.91 | |||||||||||||
B2PLYP | 0.11 | 0.91 | 0.91 | 1.01 | 1.02 | 1.31 | 1.31 | 1.71 | 1.71 | 1.12 | 1.41 | 1.61 | 1.51 | 1.12 | 0.91 | 0.82 | 0.11 | ||||
B2PLYP=FULL | 0.11 | 0.91 | 0.91 | 1.01 | 1.41 | 1.31 | 1.31 | 1.71 | 1.71 | 1.41 | 1.41 | 1.61 | 1.51 | 1.51 | 0.91 | 1.21 | |||||
B2PLYP=FULLultrafine | 0.11 | 0.81 | 0.81 | 1.01 | 1.02 | 1.31 | 1.31 | 1.71 | 1.71 | 1.41 | 1.41 | 1.61 | 1.12 | 1.02 | 0.91 | 0.92 | 0.11 | ||||
Configuration interaction | CID | 3.42 | 3.42 | 1.92 | 0.42 | 0.62 | 0.11 | ||||||||||||||
CISD | 2.82 | 2.82 | 1.72 | 0.32 | 0.62 | 0.11 | |||||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 2.61 | 2.92 | 2.92 | 1.42 | 1.22 | 1.22 | 1.12 | 0.72 | 0.72 | 1.02 | 0.81 | 1.11 | 1.02 | 0.92 | 1.91 | 1.02 | ||||
QCISD(T) | 0.32 | 0.51 | 0.11 | 0.21 | 0.01 | 0.11 | 0.21 | 0.21 | 0.81 | 0.51 | |||||||||||
QCISD(T)=FULL | 0.11 | 0.21 | 0.11 | 0.21 | 0.11 | 0.11 | 0.71 | 0.21 | 0.21 | ||||||||||||
QCISD(TQ) | 0.91 | 0.41 | 1.01 | 0.61 | 0.21 | ||||||||||||||||
QCISD(TQ)=FULL | 0.91 | 0.41 | 1.01 | 0.21 | |||||||||||||||||
Coupled Cluster | CCD | 2.71 | 3.02 | 3.02 | 1.72 | 0.62 | 0.42 | 0.22 | 0.82 | 0.82 | 0.62 | 0.41 | 0.21 | 0.72 | 0.31 | 0.61 | 0.21 | ||||
CCSD | 0.42 | 0.01 | 0.31 | 0.42 | 0.01 | 0.11 | 0.11 | 0.42 | 0.21 | 1.01 | 0.62 | ||||||||||
CCSD=FULL | 0.32 | 0.42 | 0.11 | 0.11 | 0.11 | 0.42 | 0.11 | 1.01 | 0.52 | ||||||||||||
CCSD(T) | 0.32 | 0.21 | 0.41 | 0.31 | 0.22 | 0.11 | 0.21 | 0.01 | 0.11 | 0.01 | 0.71 | 0.31 | |||||||||
CCSD(T)=FULL | 0.21 | 0.31 | 0.01 | 0.11 | 0.11 | 0.11 | 0.71 | 0.01 | 0.01 | ||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | 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 | 1.12 | 2.42 | 1.32 | 2.42 | 1.42 | 1.42 | 2.72 | ||
density functional | B1B95 | 0.71 | 0.91 | |||||||
B3LYP | 1.22 | 0.82 | 1.12 | 0.82 | 1.22 | 1.22 | 1.02 | |||
PBEPBE | 0.72 | |||||||||
wB97X-D | 1.31 | 0.71 | 1.11 | 0.71 | 1.21 | 1.21 | ||||
Moller Plesset perturbation | MP2 | 0.32 | 1.22 | 0.42 | 1.22 | 0.32 | 0.32 | 3.32 |