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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 1.609 Å
| Display Options |
|---|
| semi-empirical | PM3 | 1.677 |
|---|
| 3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G* | 6-311G** | ||
|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.638 | 1.631 | 1.624 | 1.609 | ||
| density functional | BLYP | 1.677 | 1.660 | 1.654 | 1.639 | ||
| B1B95 | 1.653 | 1.639 | 1.632 | 1.618 | |||
| B3LYP | 1.662 | 1.647 | 1.641 | 1.626 | |||
| B3PW91 | 1.657 | 1.642 | 1.637 | 1.623 | |||
| mPW1PW91 | 1.654 | 1.640 | 1.634 | 1.620 | |||
| M06-2X | 1.637 | ||||||
| PBEPBE | 1.671 | 1.654 | 1.649 | 1.634 | |||
| wB97X-D | 1.637 | ||||||
| B97D3 | 1.666 | dnf | |||||
| 3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G* | 6-311G** | ||
| Moller Plesset perturbation | MP2 | 1.657 | 1.645 | 1.642 | 1.647 | 1.606 | |
| MP2=FULL | 1.657 | 1.645 | 1.638 | 1.607 | |||
| Configuration interaction | CID | 1.670 | 1.651 | 1.640 | 1.607 | ||
| CISD | 1.672 | 1.652 | 1.641 | 1.607 | |||
| 3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G* | 6-311G** | ||
| Quadratic configuration interaction | QCISD | 1.674 | 1.656 | 1.648 | 1.612 | ||
| QCISD(T) | 1.674 | 1.658 | 1.651 | 1.613 | |||
| Coupled Cluster | CCD | 1.672 | 1.655 | 1.647 | 1.611 | ||
| CCSD(T) | 1.674 | 1.658 | 1.651 | 1.613 | |||
| 3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G* | 6-311G** |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.616 | 1.613 | 1.615 | 1.617 | 1.603 | 1.597 | |||
| ROHF | 1.603 | 1.597 | ||||||||
| density functional | LSDA | 1.625 | 1.619 | |||||||
| BLYP | 1.635 | 1.629 | ||||||||
| B1B95 | 1.641 | 1.639 | 1.638 | 1.641 | 1.613 | 1.607 | ||||
| B3LYP | 1.640 | 1.638 | 1.636 | 1.639 | 1.621 | 1.616 | ||||
| B3LYPultrafine | 1.621 | 1.616 | ||||||||
| B3PW91 | 1.618 | 1.612 | ||||||||
| mPW1PW91 | 1.615 | 1.609 | ||||||||
| M06-2X | 1.612 | 1.606 | ||||||||
| PBEPBE | 1.630 | 1.625 | ||||||||
| PBEPBEultrafine | 1.630 | 1.625 | ||||||||
| PBE1PBE | 1.616 | 1.610 | ||||||||
| HSEh1PBE | 1.618 | 1.612 | ||||||||
| TPSSh | 1.619 | 1.613 | ||||||||
| wB97X-D | 1.614 | 1.609 | ||||||||
| B97D3 | 1.626 | 1.620 | ||||||||
| Moller Plesset perturbation | MP2 | 1.637 | 1.634 | 1.633 | 1.637 | 1.601 | 1.590 | |||
| MP2=FULL | 1.598 | 1.586 | ||||||||
| ROMP2 | 1.601 | 1.591 | ||||||||
| MP3 | 1.605 | 1.596 | ||||||||
| MP3=FULL | 1.602 | 1.592 | ||||||||
| MP4 | 1.608 | 1.600 | ||||||||
| MP4=FULL | 1.606 | 1.595 | ||||||||
| B2PLYP | 1.613 | 1.606 | ||||||||
| B2PLYP=FULL | 1.612 | 1.604 | ||||||||
| B2PLYP=FULLultrafine | 1.612 | 1.604 | ||||||||
| Configuration interaction | CID | 1.602 | 1.589 | |||||||
| CISD | 1.603 | 1.590 | ||||||||
| Quadratic configuration interaction | QCISD | 1.608 | 1.599 | |||||||
| QCISD(T) | 1.610 | 1.602 | ||||||||
| QCISD(T)=FULL | 1.608 | 1.597 | ||||||||
| Coupled Cluster | CCD | 1.607 | 1.597 | |||||||
| CCSD | 1.608 | 1.599 | ||||||||
| CCSD=FULL | 1.605 | 1.594 | ||||||||
| CCSD(T) | 1.610 | 1.602 | ||||||||
| CCSD(T)=FULL | 1.608 | 1.597 |