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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 1.145 Å
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| 6-31G* | 6-31+G** | 6-311G* | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.111 | 1.104 | 1.103 | |||||
| density functional | BLYP | 1.139 | |||||||
| B3LYP | 1.147 | 1.139 | 1.138 | ||||||
| M06-2X | 1.126 | ||||||||
| TPSSh | dnf | 1.143 | |||||||
| B97D3 | 1.147 | dnf | |||||||
| 6-31G* | 6-31+G** | 6-311G* | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1.176 | 1.166 | 1.165 | |||||
| MP2=FULL | 1.176 | 1.167 | 1.166 | ||||||
| MP3 | 1.127 | ||||||||
| B2PLYP=FULLultrafine | 1.159 | 1.157 | 1.149 | ||||||
| Coupled Cluster | CCSD(T) | dnf | |||||||
| CCSD(T)=FULL | dnf | ||||||||
| 6-31G* | 6-31+G** | 6-311G* | 6-311+G(3df,2p) | TZVP | cc-pVDZ | 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 | 1.140 | 1.138 | 1.132 | 1.132 | |||||
| density functional | B3LYP | 1.181 | 1.178 | 1.171 | 1.172 | |||||
| Moller Plesset perturbation | MP2 | dnf | dnf | dnf | dnf |