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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 1.649 Å
| Display Options |
|---|
| semi-empirical | AM1 | 1.619 |
|---|---|---|
| PM3 | 1.514 | |
| PM6 | 1.661 | |
| composite | G2 | 1.680 |
| G3 | 1.680 | |
| G3B3 | 1.691 | |
| G3MP2 | 1.680 | |
| G4 | 1.676 | |
| CBS-Q | 1.683 |
| 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 | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.793 | 1.856 | 1.713 | 1.804 | 1.680 | 1.680 | 1.675 | 1.678 | 1.678 | 1.671 | 1.657 | 1.681 | 1.684 | 1.667 | 1.662 | 1.682 | 1.666 | 1.661 | 1.661 | 1.666 |
| ROHF | 1.856 | 1.717 | 1.681 | 1.681 | 1.676 | 1.679 | 1.685 | 1.669 | |||||||||||||
| density functional | LSDA | 1.800 | 1.806 | 1.696 | 1.778 | 1.669 | 1.669 | 1.660 | 1.658 | 1.658 | 1.651 | 1.668 | 1.642 | 1.660 | |||||||
| BLYP | 1.858 | 1.744 | 1.825 | 1.700 | 1.713 | 1.704 | 1.705 | 1.705 | 1.694 | 1.710 | 1.686 | 1.702 | |||||||||
| B1B95 | 1.804 | 1.706 | 1.788 | 1.673 | 1.675 | 1.668 | 1.668 | 1.668 | 1.661 | 1.675 | 1.653 | 1.667 | |||||||||
| B3LYP | 1.816 | 1.836 | 1.720 | 1.803 | 1.691 | 1.691 | 1.682 | 1.683 | 1.683 | 1.674 | 1.654 | 1.682 | 1.690 | 1.667 | 1.660 | 1.683 | 1.664 | 1.659 | 1.658 | ||
| B3LYPultrafine | 1.691 | 1.670 | |||||||||||||||||||
| B3PW91 | 1.825 | 1.709 | 1.790 | 1.680 | 1.680 | 1.672 | 1.672 | 1.672 | 1.665 | 1.679 | 1.658 | 1.674 | |||||||||
| mPW1PW91 | 1.725 | 1.820 | 1.704 | 1.786 | 1.675 | 1.675 | 1.668 | 1.668 | 1.668 | 1.661 | 1.675 | 1.655 | 1.670 | ||||||||
| M06-2X | 1.712 | 1.677 | 1.646 | ||||||||||||||||||
| PBEPBE | 1.837 | 1.694 | 1.694 | 1.685 | 1.685 | 1.685 | 1.677 | 1.657 | 1.691 | 1.670 | 1.667 | ||||||||||
| PBEPBEultrafine | 1.694 | ||||||||||||||||||||
| PBE1PBE | 1.674 | ||||||||||||||||||||
| HSEh1PBE | 1.821 | 1.675 | 1.668 | 1.655 | |||||||||||||||||
| TPSSh | 1.687 | 1.682 | 1.678 | 1.674 | |||||||||||||||||
| wB97X-D | 1.696 | 1.679 | 1.674 | 1.674 | 1.675 | 1.674 | 1.666 | 1.665 | |||||||||||||
| B97D3 | 1.767 | 1.690 | 1.685 | 1.685 | 1.667 | 1.688 | 1.675 | 1.669 | 1.669 | ||||||||||||
| 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 | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1.855 | 1.713 | 1.814 | 1.669 | 1.664 | 1.656 | 1.664 | 1.657 | 1.656 | 1.661 | 1.674 | 1.649 | 1.640 | 1.676 | 1.648 | 1.640 | 1.643 | |||
| MP2=FULL | 1.786 | 1.856 | 1.662 | 1.662 | 1.654 | 1.656 | 1.656 | 1.673 | 1.635 | 1.674 | 1.635 | ||||||||||
| MP3 | 1.670 | 1.673 | |||||||||||||||||||
| MP3=FULL | 1.672 | 1.667 | |||||||||||||||||||
| MP4 | 1.679 | 1.673 | 1.664 | ||||||||||||||||||
| B2PLYP | 1.681 | 1.673 | 1.668 | ||||||||||||||||||
| B2PLYP=FULL | 1.766 | 1.681 | 1.675 | ||||||||||||||||||
| B2PLYP=FULLultrafine | 1.680 | 1.684 | 1.659 | 1.656 | |||||||||||||||||
| Configuration interaction | CID | 1.671 | 1.665 | ||||||||||||||||||
| CISD | 1.674 | ||||||||||||||||||||
| 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 | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1.892 | 1.680 | 1.673 | 1.674 | 1.674 | 1.691 | 1.665 | |||||||||||||
| QCISD(T) | 1.678 | ||||||||||||||||||||
| Coupled Cluster | CCD | 1.674 | 1.667 | 1.684 | |||||||||||||||||
| CCSD | 1.677 | 1.671 | |||||||||||||||||||
| CCSD(T) | 1.681 | 1.681 | 1.676 | 1.653 | 1.666 | ||||||||||||||||
| 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 | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.797 | 1.694 | 1.797 | 1.692 | 1.805 | 1.811 | 1.667 | ||
| density functional | B1B95 | 1.799 | 1.694 | |||||||
| B3LYP | 1.817 | 1.712 | 1.814 | 1.708 | 1.811 | 1.813 | 1.666 | |||
| PBEPBE | 1.668 | |||||||||
| Moller Plesset perturbation | MP2 | 1.816 | 1.687 | 1.812 | 1.682 | 1.813 | 1.821 | 1.654 |