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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 0.980 Å
| Display Options |
|---|
| semi-empirical | AM1 | 0.964 |
|---|---|---|
| PM3 | 0.947 | |
| PM6 | 0.972 | |
| composite | G2 | 0.947 |
| G3 | 0.947 | |
| G3B3 | 0.969 | |
| G4 | 0.960 | |
| CBS-Q | 0.942 |
| 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 | 0.989 | 0.965 | 0.965 | 0.950 | 0.947 | 0.943 | 0.943 | 0.939 | 0.940 | 0.940 | 0.938 | 0.941 | 0.945 | 0.939 | 0.942 | 0.939 | 0.939 |
| density functional | LSDA | 1.027 | 1.001 | 1.001 | 0.984 | 0.976 | 0.973 | 0.974 | 0.972 | 0.970 | 0.970 | 0.976 | 0.970 | 0.973 | ||||
| BLYP | 1.041 | 1.007 | 1.007 | 0.989 | 0.975 | 0.976 | 0.976 | 0.974 | 0.972 | 0.972 | 0.979 | 0.971 | ||||||
| B1B95 | 1.019 | 0.988 | 0.988 | 0.972 | 0.965 | 0.961 | 0.962 | 0.959 | 0.958 | 0.964 | 0.958 | |||||||
| B3LYP | 1.024 | 0.993 | 0.993 | 0.976 | 0.969 | 0.965 | 0.965 | 0.963 | 0.961 | 0.961 | 0.963 | 0.967 | 0.961 | 0.964 | 0.961 | |||
| B3LYPultrafine | 0.962 | 0.960 | ||||||||||||||||
| B3PW91 | 1.021 | 0.990 | 0.990 | 0.974 | 0.963 | 0.963 | 0.961 | 0.960 | 0.960 | 0.966 | 0.959 | |||||||
| mPW1PW91 | 1.017 | 0.987 | 0.987 | 0.971 | 0.961 | 0.961 | 0.958 | 0.957 | 0.957 | 0.963 | 0.957 | |||||||
| M06-2X | 0.989 | 0.966 | ||||||||||||||||
| PBEPBE | 1.035 | 1.005 | 1.005 | 0.986 | 0.973 | 0.974 | 0.972 | 0.970 | 0.970 | 0.969 | 0.976 | 0.970 | 0.970 | |||||
| PBEPBEultrafine | 0.976 | |||||||||||||||||
| PBE1PBE | 0.965 | |||||||||||||||||
| HSEh1PBE | 0.986 | 0.965 | 0.962 | 0.959 | ||||||||||||||
| TPSSh | 0.969 | 0.966 | 0.964 | 0.962 | ||||||||||||||
| wB97X-D | 0.982 | 0.964 | 0.961 | 0.957 | 0.958 | 0.961 | 0.957 | 0.957 | ||||||||||
| B97D3 | 0.992 | 0.972 | 0.969 | 0.965 | 0.964 | 0.965 | 0.965 | 0.964 | ||||||||||
| 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 | 1.014 | 0.991 | 0.991 | 0.978 | 0.971 | 0.964 | 0.966 | 0.961 | 0.960 | 0.960 | 0.963 | 0.967 | 0.967 | 0.962 | |||
| MP2=FULL | 1.014 | 0.991 | 0.991 | 0.978 | 0.972 | 0.963 | 0.965 | 0.960 | 0.959 | 0.959 | 0.966 | 0.959 | ||||||
| MP3 | 0.968 | 0.959 | ||||||||||||||||
| MP3=FULL | 0.966 | 0.959 | ||||||||||||||||
| B2PLYP | 0.968 | 0.960 | ||||||||||||||||
| B2PLYP=FULLultrafine | 0.968 | |||||||||||||||||
| Configuration interaction | CID | 0.979 | 0.979 | 0.966 | 0.959 | 0.948 | ||||||||||||
| CISD | 0.980 | 0.980 | 0.966 | 0.960 | 0.948 | |||||||||||||
| 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 | 1.027 | 0.991 | 0.991 | 0.978 | 0.971 | 0.962 | 0.963 | 0.959 | 0.958 | 0.957 | 0.965 | ||||||
| Coupled Cluster | CCD | 1.027 | 0.989 | 0.989 | 0.976 | 0.970 | 0.961 | 0.962 | 0.958 | 0.956 | 0.956 | 0.964 | ||||||
| CCSD(T) | 3.561 | |||||||||||||||||
| 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 | 0.956 | 0.950 | 0.951 | 0.947 | 0.952 | 0.952 | 0.939 | ||
| density functional | B1B95 | 0.968 | ||||||||
| B3LYP | 0.983 | 0.973 | 0.978 | 0.970 | 0.978 | 0.978 | 0.961 | |||
| PBEPBE | 0.970 | |||||||||
| Moller Plesset perturbation | MP2 | 0.986 | 0.977 | 0.982 | 0.973 | 0.983 | 0.983 | 0.961 |