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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 1.091 Å
| Display Options |
|---|
| semi-empirical | AM1 | 1.117 |
|---|---|---|
| PM3 | 1.105 | |
| PM6 | 1.106 | |
| composite | G2 | 1.081 |
| G3 | 1.081 | |
| G3B3 | 1.094 | |
| G3MP2 | 1.082 | |
| G4 | 1.093 | |
| CBS-Q | 1.084 |
| 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 | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.089 | 1.078 | 1.081 | 1.079 | 1.082 | 1.083 | 1.083 | 1.081 | 1.082 | 1.083 | 1.081 | 1.081 | 1.090 | 1.080 | 1.080 | 1.088 | 1.080 | 1.080 | 1.080 | 1.080 | 1.087 | 1.080 | |
| ROHF | 1.078 | 1.081 | 1.079 | 1.082 | 1.082 | 1.082 | 1.081 | 1.082 | 1.080 | 1.081 | 1.089 | 1.080 | 1.080 | 1.087 | 1.080 | 1.080 | 1.087 | 1.080 | ||||||
| density functional | LSDA | 1.106 | 1.104 | 1.104 | 1.103 | 1.104 | 1.103 | 1.103 | 1.101 | 1.101 | 1.102 | 1.100 | 1.110 | 1.099 | 1.107 | 1.099 | 1.099 | 1.099 | ||||||
| BLYP | 1.114 | 1.098 | 1.101 | 1.100 | 1.102 | 1.100 | 1.101 | 1.098 | 1.097 | 1.100 | 1.095 | 1.096 | 1.108 | 1.095 | 1.104 | 1.095 | 1.095 | 1.095 | 1.103 | 1.095 | ||||
| B1B95 | 1.102 | 1.092 | 1.092 | 1.090 | 1.092 | 1.092 | 1.091 | 1.089 | 1.089 | 1.090 | 1.087 | 1.088 | 1.098 | 1.087 | 1.094 | 1.087 | 1.087 | 1.087 | dnf | 1.087 | ||||
| B3LYP | 1.105 | 1.091 | 1.093 | 1.093 | 1.094 | 1.093 | 1.094 | 1.091 | 1.091 | 1.093 | 1.089 | 1.090 | 1.101 | 1.089 | 1.088 | 1.097 | 1.088 | 1.088 | 1.089 | 1.089 | 1.097 | 1.088 | ||
| B3LYPultrafine | 1.091 | 1.094 | 1.093 | 1.094 | 1.091 | 1.093 | 1.089 | 1.090 | 1.101 | 1.089 | 1.097 | 1.088 | 1.089 | 1.089 | 1.097 | 1.088 | ||||||||
| B3PW91 | 1.104 | 1.093 | 1.095 | 1.093 | 1.095 | 1.094 | 1.094 | 1.092 | 1.092 | 1.093 | 1.090 | 1.091 | 1.101 | 1.090 | 1.098 | 1.090 | 1.090 | 1.090 | 1.097 | 1.090 | ||||
| mPW1PW91 | 1.102 | 1.091 | 1.093 | 1.091 | 1.093 | 1.092 | 1.093 | 1.091 | 1.091 | 1.092 | 1.089 | 1.090 | 1.099 | 1.089 | 1.096 | 1.089 | 1.089 | 1.089 | 1.096 | 1.089 | ||||
| M06-2X | dnf | 1.091 | 1.093 | 1.091 | 1.093 | 1.092 | 1.093 | 1.090 | 1.090 | 1.091 | 1.088 | 1.089 | 1.099 | 1.088 | 1.095 | 1.088 | 1.088 | 1.088 | 1.095 | 1.088 | ||||
| PBEPBE | 1.112 | 1.101 | 1.103 | 1.102 | 1.103 | 1.102 | 1.102 | 1.100 | 1.100 | 1.101 | 1.098 | 1.099 | 1.109 | 1.098 | 1.105 | 1.098 | 1.098 | 1.098 | 1.105 | 1.098 | ||||
| PBEPBEultrafine | 1.101 | 1.103 | 1.102 | 1.102 | 1.100 | 1.101 | 1.098 | 1.099 | 1.109 | 1.098 | 1.105 | 1.098 | 1.098 | 1.098 | 1.105 | 1.098 | ||||||||
| PBE1PBE | 1.102 | 1.095 | 1.095 | 1.093 | 1.094 | 1.094 | 1.094 | 1.092 | 1.092 | 1.093 | 1.091 | 1.091 | 1.101 | 1.090 | 1.097 | 1.090 | 1.090 | 1.091 | 1.097 | 1.090 | ||||
| HSEh1PBE | 1.103 | 1.092 | 1.094 | 1.093 | 1.094 | 1.094 | 1.094 | 1.092 | 1.092 | 1.093 | 1.090 | 1.091 | 1.101 | 1.090 | 1.097 | dnf | 1.090 | 1.090 | 1.097 | 1.090 | ||||
| TPSSh | 1.106 | 1.093 | 1.095 | 1.092 | 1.094 | 1.093 | 1.094 | 1.092 | 1.092 | 1.093 | 1.090 | 1.091 | 1.101 | 1.090 | 1.090 | 1.097 | 1.090 | 1.090 | 1.090 | 1.090 | 1.097 | 1.090 | ||
| wB97X-D | 1.103 | 1.091 | 1.093 | 1.092 | 1.094 | 1.093 | 1.093 | 1.091 | 1.091 | 1.092 | 1.089 | 1.090 | 1.100 | 1.088 | 1.088 | 1.097 | 1.088 | 1.088 | 1.088 | 1.088 | 1.096 | 1.088 | ||
| B97D3 | 1.112 | 1.096 | 1.099 | 1.097 | 1.099 | 1.098 | 1.098 | 1.096 | 1.095 | 1.097 | 1.094 | 1.094 | 1.105 | 1.093 | 1.093 | 1.101 | 1.093 | 1.093 | 1.093 | 1.093 | 1.101 | 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1.108 | 1.091 | 1.093 | 1.095 | 1.093 | 1.089 | 1.090 | 1.092 | 1.092 | 1.090 | 1.089 | 1.089 | 1.103 | 1.088 | 1.087 | 1.100 | 1.088 | 1.087 | 1.087 | 1.088 | 1.100 | 1.088 | |
| MP2=FULL | 1.108 | 1.091 | 1.093 | 1.095 | 1.093 | 1.088 | 1.088 | 1.091 | 1.092 | 1.088 | 1.087 | 1.088 | 1.102 | 1.084 | 1.084 | 1.099 | 1.085 | 1.085 | 1.083 | 1.086 | 1.099 | 1.085 | ||
| MP3 | 1.093 | 1.088 | 1.087 | 1.088 | 1.102 | 1.086 | 1.086 | 1.086 | 1.099 | dnf | ||||||||||||||
| MP3=FULL | 1.091 | 1.093 | 1.095 | 1.092 | 1.086 | 1.087 | 1.091 | 1.091 | 1.087 | 1.086 | 1.087 | 1.101 | 1.082 | 1.098 | 1.083 | 1.082 | 1.085 | 1.098 | 1.083 | |||||
| MP4 | 1.095 | 1.097 | 1.095 | 1.091 | 1.091 | 1.106 | 1.090 | 1.103 | 1.091 | 1.090 | 1.090 | 1.103 | 1.091 | |||||||||||
| MP4=FULL | 1.095 | 1.097 | 1.095 | 1.090 | 1.105 | 1.086 | 1.102 | 1.088 | dnf | dnf | 1.102 | 1.087 | ||||||||||||
| B2PLYP | 1.105 | 1.089 | 1.092 | 1.092 | 1.092 | 1.091 | 1.091 | 1.090 | 1.090 | 1.091 | 1.088 | 1.088 | 1.100 | 1.087 | 1.097 | 1.088 | 1.087 | 1.087 | 1.097 | 1.087 | ||||
| B2PLYP=FULL | 1.105 | 1.089 | 1.092 | 1.092 | 1.092 | 1.090 | 1.091 | 1.090 | 1.090 | 1.090 | 1.087 | 1.088 | 1.100 | 1.086 | 1.097 | 1.087 | 1.086 | 1.087 | 1.096 | 1.087 | ||||
| B2PLYP=FULLultrafine | 1.105 | 1.089 | 1.092 | 1.092 | 1.092 | 1.090 | 1.091 | 1.090 | 1.090 | 1.090 | 1.088 | 1.088 | 1.100 | 1.086 | 1.097 | 1.087 | 1.086 | 1.087 | 1.087 | 1.096 | 1.087 | |||
| Configuration interaction | CID | 1.089 | 1.091 | 1.093 | 1.089 | 1.088 | 1.083 | 1.097 | 1.082 | 1.082 | 1.082 | 1.094 | dnf | |||||||||||
| CISD | dnf | 1.091 | 1.093 | 1.090 | dnf | 1.088 | 1.083 | 1.097 | 1.082 | 1.082 | 1.082 | 1.094 | 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1.095 | 1.097 | 1.099 | 1.096 | 1.090 | 1.090 | 1.095 | 1.094 | 1.091 | 1.090 | 1.090 | 1.104 | 1.088 | 1.102 | 1.089 | 1.088 | 1.088 | 1.101 | dnf | ||||
| QCISD(T) | 1.097 | 1.096 | dnf | 1.092 | 1.106 | 1.090 | 1.104 | 1.091 | 1.090 | 1.090 | 1.103 | dnf | ||||||||||||
| QCISD(T)=FULL | 1.097 | 1.091 | dnf | 1.105 | dnf | dnf | 1.103 | 1.087 | dnf | 1.085 | dnf | 1.102 | 1.087 | |||||||||||
| Coupled Cluster | CCD | 1.094 | 1.096 | 1.099 | 1.095 | 1.089 | 1.090 | 1.094 | 1.093 | 1.090 | 1.089 | 1.089 | 1.104 | 1.088 | 1.101 | 1.088 | 1.088 | 1.088 | 1.101 | dnf | ||||
| CCSD | 1.095 | 1.089 | 1.090 | 1.094 | 1.094 | 1.091 | 1.090 | 1.090 | 1.104 | 1.088 | 1.087 | 1.102 | 1.089 | dnf | 1.088 | 1.088 | 1.101 | dnf | ||||||
| CCSD=FULL | 1.095 | 1.089 | 1.088 | 1.089 | 1.103 | 1.084 | dnf | 1.101 | 1.086 | dnf | 1.083 | dnf | 1.100 | 1.085 | ||||||||||
| CCSD(T) | 1.097 | dnf | 1.092 | 1.096 | 1.095 | dnf | 1.091 | 1.091 | 1.106 | 1.090 | 1.089 | 1.103 | dnf | dnf | 1.090 | 1.090 | 1.103 | dnf | ||||||
| CCSD(T)=FULL | 1.097 | dnf | 1.091 | 1.105 | 1.085 | 1.086 | 1.102 | dnf | dnf | 1.085 | dnf | 1.102 | 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.085 | 1.088 | 1.082 | 1.084 | 1.079 | 1.079 | 1.080 | ||
| ROHF | 1.080 | |||||||||
| density functional | BLYP | 1.096 | ||||||||
| B1B95 | 1.099 | 1.100 | 1.087 | |||||||
| B3LYP | 1.101 | 1.102 | 1.095 | 1.096 | 1.094 | 1.094 | 1.090 | |||
| B3LYPultrafine | 1.089 | |||||||||
| B3PW91 | 1.090 | |||||||||
| mPW1PW91 | 1.089 | |||||||||
| M06-2X | 1.088 | |||||||||
| PBEPBE | 1.098 | |||||||||
| PBEPBEultrafine | 1.098 | |||||||||
| PBE1PBE | 1.091 | |||||||||
| HSEh1PBE | 1.090 | |||||||||
| TPSSh | 1.091 | |||||||||
| wB97X-D | 1.099 | 1.099 | 1.094 | 1.094 | 1.092 | 1.092 | 1.089 | |||
| B97D3 | 1.094 | |||||||||
| Moller Plesset perturbation | MP2 | 1.109 | 1.103 | 1.100 | 1.094 | 1.102 | 1.102 | 1.088 | ||
| MP2=FULL | 1.086 | |||||||||
| MP3 | 1.086 | |||||||||
| MP3=FULL | 1.084 | |||||||||
| MP4 | 1.090 | |||||||||
| MP4=FULL | 1.088 | |||||||||
| B2PLYP | 1.088 | |||||||||
| B2PLYP=FULL | 1.087 | |||||||||
| B2PLYP=FULLultrafine | 1.087 | |||||||||
| Configuration interaction | CID | 1.082 | ||||||||
| CISD | 1.082 | |||||||||
| Quadratic configuration interaction | QCISD | 1.088 | ||||||||
| QCISD(T) | 1.090 | |||||||||
| QCISD(T)=FULL | 1.088 | |||||||||
| Coupled Cluster | CCD | 1.088 | ||||||||
| CCSD | 1.088 | |||||||||
| CCSD=FULL | 1.086 | |||||||||
| CCSD(T) | 1.090 | |||||||||
| CCSD(T)=FULL | 1.088 |