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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 1.092 Å
Display Options |
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semi-empirical | AM1 | 1.103 |
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PM3 | 1.098 | |
PM6 | 1.095 | |
composite | G2 | 1.077 |
G3 | 1.077 | |
G3B3 | 1.090 | |
G4 | 1.088 | |
CBS-Q | 1.080 |
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 | 1.084 | 1.073 | 1.073 | 1.075 | 1.078 | 1.078 | 1.078 | 1.078 | 1.078 | 1.078 | 1.077 | 1.086 | 1.076 | 1.084 | 1.076 | 1.077 | |
density functional | LSDA | 1.098 | 1.099 | 1.099 | 1.100 | 1.098 | 1.097 | 1.098 | 1.097 | 1.106 | 1.096 | 1.104 | 1.096 | |||||
BLYP | 1.108 | 1.094 | 1.094 | 1.096 | 1.098 | 1.096 | 1.097 | 1.095 | 1.094 | 1.095 | 1.093 | 1.104 | 1.092 | |||||
B1B95 | 1.097 | 1.084 | 1.084 | 1.086 | 1.087 | 1.087 | 1.087 | 1.086 | 1.085 | 1.086 | 1.084 | 1.094 | 1.083 | 1.091 | 1.083 | |||
B3LYP | 1.100 | 1.087 | 1.087 | 1.088 | 1.090 | 1.089 | 1.089 | 1.088 | 1.087 | 1.088 | 1.086 | 1.097 | 1.085 | 1.094 | 1.085 | |||
B3LYPultrafine | 1.087 | 1.090 | 1.089 | 1.089 | 1.088 | 1.086 | 1.097 | 1.085 | 1.094 | 1.085 | ||||||||
B3PW91 | 1.099 | 1.088 | 1.088 | 1.089 | 1.090 | 1.089 | 1.090 | 1.089 | 1.088 | 1.089 | 1.087 | 1.097 | 1.086 | |||||
mPW1PW91 | 1.097 | 1.086 | 1.086 | 1.087 | 1.088 | 1.088 | 1.088 | 1.087 | 1.087 | 1.087 | 1.086 | 1.095 | 1.085 | 1.093 | 1.085 | |||
M06-2X | 1.095 | 1.086 | 1.087 | 1.087 | 1.089 | 1.088 | 1.089 | 1.087 | 1.087 | 1.087 | 1.085 | 1.086 | 1.095 | 1.085 | 1.093 | 1.085 | ||
PBEPBE | 1.106 | 1.096 | 1.096 | 1.097 | 1.098 | 1.097 | 1.098 | 1.097 | 1.096 | 1.097 | 3.506 | 1.095 | 1.104 | 1.094 | 1.102 | 1.094 | ||
PBEPBEultrafine | 1.096 | 1.098 | 1.097 | 1.098 | 1.097 | 1.095 | 1.104 | 1.094 | 1.102 | 1.094 | ||||||||
PBE1PBE | 1.097 | 1.087 | 1.087 | 1.088 | 1.090 | 1.090 | 1.090 | 1.089 | 1.088 | 1.089 | 1.088 | 1.096 | 1.087 | 1.094 | 1.087 | |||
HSEh1PBE | 1.098 | 3.698 | 1.087 | 1.088 | 1.089 | 1.089 | 1.089 | 1.089 | 1.088 | 1.089 | 1.087 | 1.096 | 3.670 | 1.094 | 1.086 | |||
TPSSh | 1.088 | 1.088 | 1.088 | 1.089 | 1.089 | 1.089 | 1.088 | 1.087 | 1.096 | 1.087 | 1.094 | 1.087 | ||||||
wB97X-D | 1.088 | 1.090 | 1.090 | 1.088 | 1.087 | 1.090 | 1.085 | 1.085 | ||||||||||
B97D3 | 1.093 | 1.095 | 1.094 | 1.092 | 1.090 | 1.092 | 1.090 | 1.090 | 1.090 | |||||||||
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 | 1.102 | 1.087 | 1.087 | 1.091 | 3.494 | 1.084 | 1.084 | 3.480 | 1.088 | 3.471 | 1.084 | 1.098 | 1.083 | 1.096 | 1.084 | ||
MP2=FULL | 1.102 | 1.087 | 1.087 | 1.091 | 1.088 | 1.083 | 1.083 | 1.088 | 1.088 | 3.461 | 1.084 | 1.097 | 1.078 | 1.095 | 3.482 | |||
MP3 | 1.088 | 1.083 | 1.083 | 1.097 | 1.082 | |||||||||||||
MP3=FULL | 1.088 | 1.082 | 1.083 | 1.096 | 1.076 | |||||||||||||
MP4 | dnf | 1.092 | 1.092 | dnf | 1.101 | 1.086 | 1.099 | dnf | ||||||||||
MP4=FULL | dnf | dnf | dnf | dnf | dnf | 1.098 | dnf | |||||||||||
B2PLYP | 1.099 | 1.085 | 1.085 | 1.087 | 1.087 | 1.086 | 1.086 | 1.087 | 1.086 | 1.086 | 1.084 | 1.095 | 1.083 | 1.093 | 1.084 | |||
B2PLYP=FULL | 1.099 | 1.085 | 1.085 | 1.087 | 1.087 | 1.086 | 1.086 | 1.087 | 1.086 | 1.086 | 1.084 | 1.095 | 1.082 | 1.093 | 1.082 | |||
B2PLYP=FULLultrafine | 1.088 | 1.095 | 1.082 | 1.083 | ||||||||||||||
Configuration interaction | CID | 1.084 | 1.084 | 1.087 | 1.083 | 1.083 | ||||||||||||
CISD | 1.084 | 1.084 | 1.087 | 1.084 | 1.083 | |||||||||||||
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 | 1.091 | 1.091 | 1.095 | 1.091 | 1.085 | 1.085 | 1.091 | 1.089 | 1.086 | 1.085 | 1.099 | 1.084 | 1.097 | 1.084 | |||
QCISD(T) | 1.092 | 1.087 | 1.101 | dnf | 1.099 | dnf | ||||||||||||
QCISD(T)=FULL | 1.092 | dnf | 1.100 | dnf | dnf | dnf | ||||||||||||
Coupled Cluster | CCD | 1.090 | 1.090 | 1.094 | 1.090 | 1.084 | 1.085 | 1.090 | 1.089 | 1.086 | 1.085 | 1.099 | 1.083 | 1.097 | 1.084 | |||
CCSD | 1.091 | 1.085 | 1.099 | 1.084 | 1.097 | 1.084 | ||||||||||||
CCSD=FULL | 1.090 | 1.085 | 1.098 | 1.078 | 1.096 | 1.080 | ||||||||||||
CCSD(T) | 1.092 | 1.087 | 1.101 | dnf | dnf | dnf | ||||||||||||
CCSD(T)=FULL | dnf | dnf | dnf | dnf | 1.099 | dnf | ||||||||||||
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 | 1.079 | 1.082 | 1.077 | 1.080 | 1.075 | 1.075 | 1.077 | ||
density functional | B3LYP | 1.095 | 1.096 | 1.091 | 1.092 | 1.090 | 1.090 | 1.086 | ||
PBEPBE | 1.094 | |||||||||
Moller Plesset perturbation | MP2 | 1.102 | 1.097 | 1.095 | 1.090 | 1.096 | 1.096 | 1.084 |