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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 1.517 Å
| Display Options |
|---|
| semi-empirical | PM3 | 1.517 |
|---|---|---|
| PM6 | 1.519 | |
| composite | G3 | 1.516 |
| G3B3 | 1.520 | |
| G4 | 1.521 |
| 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 | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.542 | 1.526 | 1.526 | 1.514 | 1.516 | 1.516 | 1.514 | 1.515 | 1.516 | 1.513 | 1.514 | 1.514 | 1.513 | 1.515 | 1.513 | 1.513 | |||
| density functional | BLYP | 1.569 | 1.541 | 1.541 | 1.532 | 1.530 | 1.530 | 1.531 | 1.528 | 1.529 | 1.531 | 1.529 | 1.525 | 1.529 | ||||||
| B1B95 | 1.545 | 1.522 | 1.522 | 1.512 | 1.511 | 1.511 | 1.511 | 1.508 | 1.509 | 1.511 | 1.509 | 1.506 | 1.508 | 1.515 | dnf | |||||
| B3LYP | 1.556 | 1.529 | 1.529 | 1.520 | 1.520 | 1.519 | 1.520 | 1.517 | 1.520 | 1.515 | 1.515 | 1.518 | 1.515 | 1.522 | ||||||
| B3LYPultrafine | 1.520 | 1.515 | 1.518 | |||||||||||||||||
| B3PW91 | 1.525 | 1.525 | 1.516 | 1.516 | 1.515 | 1.515 | 1.512 | 1.515 | 1.514 | 1.511 | 1.514 | |||||||||
| mPW1PW91 | 1.523 | 1.513 | 1.513 | 1.513 | 1.513 | 1.510 | 1.511 | 1.513 | 1.511 | 1.512 | ||||||||||
| M06-2X | 1.528 | 1.516 | 1.513 | |||||||||||||||||
| PBEPBE | 1.532 | 1.522 | 1.521 | 1.521 | 1.518 | 1.519 | 1.521 | 1.517 | 1.520 | 1.517 | ||||||||||
| PBEPBEultrafine | 1.522 | |||||||||||||||||||
| PBE1PBE | 1.513 | |||||||||||||||||||
| HSEh1PBE | 1.522 | 1.513 | 1.512 | 1.508 | ||||||||||||||||
| TPSSh | 1.521 | 1.524 | 1.524 | 1.519 | 1.522 | |||||||||||||||
| wB97X-D | 1.526 | 1.521 | 1.521 | 1.519 | 1.519 | 1.521 | 1.518 | 1.518 | dnf | |||||||||||
| B97D3 | 1.531 | 1.525 | 1.526 | 1.525 | 1.524 | 1.519 | 1.523 | 1.518 | dnf | 1.518 | ||||||||||
| 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 | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1.535 | 1.535 | 1.528 | 1.519 | 1.512 | 1.512 | 1.520 | 1.516 | 1.511 | 1.519 | 1.517 | 1.517 | |||||||
| MP2=FULL | 1.518 | 1.511 | 1.511 | 1.513 | 1.512 | |||||||||||||||
| MP3 | 1.517 | 1.520 | ||||||||||||||||||
| MP3=FULL | 1.520 | 1.519 | ||||||||||||||||||
| B2PLYP | 1.517 | 1.519 | ||||||||||||||||||
| B2PLYP=FULLultrafine | 1.516 | 1.517 | 1.511 | 1.511 | ||||||||||||||||
| Configuration interaction | CID | 1.512 | ||||||||||||||||||
| CISD | 1.512 | |||||||||||||||||||
| 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 | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1.541 | ||||||||||||||||||
| Coupled Cluster | CCD | 1.521 | ||||||||||||||||||
| 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 | aug-cc-pVQZ | 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 | 1.532 | 1.530 | 1.527 | 1.525 | 1.521 | 1.521 | 1.519 | ||
| density functional | B1B95 | 1.534 | 1.531 | |||||||
| B3LYP | 1.542 | 1.539 | 1.535 | 1.532 | 1.527 | 1.528 | 1.521 | |||
| PBEPBE | 1.523 | |||||||||
| Moller Plesset perturbation | MP2 | 1.555 | 1.535 | 1.546 | 1.526 | 1.543 | 1.542 | 1.517 |