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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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Experimental bond length is 1.058 Å
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semi-empirical | PM3 | 1.097 |
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PM6 | 1.022 | |
composite | G3 | 1.080 |
G3B3 | 1.092 | |
G4 | 1.090 | |
CBS-Q | 1.082 |
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 | 1.085 | 1.077 | 1.077 | 1.079 | 1.079 | 1.080 | 1.080 | 1.080 | 1.081 | 1.080 | 1.079 | 1.022 | 1.087 | 1.078 | 1.086 | 1.078 | 1.078 |
density functional | LSDA | 1.101 | 1.100 | 1.100 | 1.102 | 1.101 | 1.101 | 1.101 | 1.100 | 1.099 | 1.100 | 1.107 | 1.097 | 1.105 | ||||
BLYP | 1.109 | 1.098 | 1.098 | 1.100 | 1.099 | 1.098 | 1.099 | 1.098 | 1.096 | 1.097 | 1.105 | 1.093 | 1.103 | |||||
B1B95 | 1.098 | 1.089 | 1.089 | 1.090 | 1.089 | 1.090 | 1.090 | 1.089 | 1.088 | 1.089 | 1.096 | 1.085 | 1.093 | 1.085 | ||||
B3LYP | 1.100 | 1.090 | 1.090 | 1.092 | 1.092 | 1.091 | 1.091 | 1.090 | 1.090 | 1.087 | 1.028 | 1.098 | 1.087 | 1.087 | ||||
B3LYPultrafine | 1.092 | 1.087 | ||||||||||||||||
B3PW91 | 1.091 | 1.091 | 1.092 | 1.092 | 1.091 | 1.092 | 1.091 | 1.091 | 1.098 | 1.088 | 1.096 | |||||||
mPW1PW91 | 1.089 | 1.090 | 1.090 | 1.090 | 1.090 | 1.090 | 1.089 | 1.089 | 1.096 | 1.094 | ||||||||
M06-2X | 1.089 | 1.028 | ||||||||||||||||
PBEPBE | 1.099 | 1.100 | 1.099 | 1.100 | 1.099 | 1.098 | 1.099 | 1.096 | 1.106 | 1.096 | ||||||||
PBEPBEultrafine | 1.100 | |||||||||||||||||
PBE1PBE | 1.092 | |||||||||||||||||
HSEh1PBE | 1.030 | 1.030 | 1.031 | 1.030 | ||||||||||||||
TPSSh | 1.092 | 1.092 | 1.091 | 1.089 | ||||||||||||||
wB97X-D | 1.089 | 1.091 | 1.091 | 1.089 | 1.088 | 1.091 | 1.086 | 1.086 | ||||||||||
B97D3 | 1.095 | 1.096 | 1.095 | 1.094 | 1.092 | 1.093 | 1.091 | 1.091 | ||||||||||
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 | 1.091 | 1.091 | 1.095 | 1.091 | 1.087 | 1.087 | 1.091 | 1.091 | 1.029 | 1.100 | 1.086 | 1.087 | |||||
MP2=FULL | 1.091 | 1.086 | 1.086 | 1.091 | 1.081 | |||||||||||||
MP3 | 1.091 | 1.086 | ||||||||||||||||
MP3=FULL | 1.091 | 1.085 | ||||||||||||||||
B2PLYP | 1.028 | 1.085 | ||||||||||||||||
B2PLYP=FULLultrafine | 1.090 | |||||||||||||||||
Configuration interaction | CID | 1.085 | ||||||||||||||||
CISD | 1.085 | |||||||||||||||||
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 | 1.095 | ||||||||||||||||
Coupled Cluster | CCD | 1.093 | ||||||||||||||||
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 | 1.084 | 1.085 | 1.081 | 1.082 | 1.079 | 1.079 | 1.077 | ||
density functional | B1B95 | 1.098 | 1.098 | |||||||
B3LYP | 1.099 | 1.099 | 1.095 | 1.095 | 1.094 | 1.094 | 1.087 | |||
PBEPBE | 1.096 | |||||||||
Moller Plesset perturbation | MP2 | 1.107 | 1.100 | 1.099 | 1.092 | 1.100 | 1.100 | 1.086 |