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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 1.585 Å
| Display Options |
|---|
| semi-empirical | AM1 | 1.547 |
|---|---|---|
| PM3 | 1.575 | |
| PM6 | 1.587 | |
| composite | G2 | 1.571 |
| G3 | 1.571 | |
| G3B3 | 1.605 | |
| G4 | 1.588 | |
| CBS-Q | 1.573 |
| 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 | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.650 | 1.633 | 1.569 | 1.687 | 1.571 | 1.571 | 1.576 | 1.569 | 1.569 | 1.544 | 1.570 | 1.594 | 1.547 | 1.592 | 1.548 | 1.538 | 1.538 | 1.548 | |
| density functional | LSDA | 1.755 | 1.609 | 1.769 | 1.617 | 1.617 | 1.636 | 1.634 | 1.634 | 1.590 | 1.641 | 1.647 | 1.610 | 1.656 | 1.613 | 1.595 | 1.598 | |||
| BLYP | 1.797 | 1.762 | 1.654 | 1.817 | 1.620 | 1.663 | 1.690 | 1.687 | 1.687 | 1.637 | 1.696 | 1.695 | 1.659 | 1.644 | 1.649 | |||||
| B1B95 | 1.738 | 1.601 | 1.752 | 1.608 | 1.608 | 1.622 | 1.619 | 1.619 | 1.584 | 1.623 | 1.636 | 1.595 | 1.641 | 1.597 | 1.583 | 1.585 | ||||
| B3LYP | 1.756 | 1.714 | 1.620 | 1.772 | 1.628 | 1.628 | 1.646 | 1.643 | 1.643 | 1.601 | 1.649 | 1.657 | 1.618 | 1.665 | 1.621 | 1.605 | 1.607 | |||
| B3LYPultrafine | 1.628 | 1.657 | 1.618 | 1.665 | 1.621 | 1.605 | 1.607 | |||||||||||||
| B3PW91 | 1.751 | 1.708 | 1.614 | 1.766 | 1.620 | 1.620 | 1.635 | 1.633 | 1.633 | 1.595 | 1.637 | 1.648 | 1.608 | 1.595 | 1.597 | |||||
| mPW1PW91 | 1.741 | 1.698 | 1.606 | 1.755 | 1.613 | 1.613 | 1.627 | 1.624 | 1.624 | 1.588 | 1.628 | 1.640 | 1.600 | 1.646 | 1.602 | 1.587 | 1.589 | |||
| M06-2X | 1.707 | 1.672 | 1.596 | 1.727 | 1.602 | 1.602 | 1.615 | 1.612 | 1.612 | 1.580 | 1.583 | 1.615 | 1.628 | 1.591 | 1.632 | 1.593 | 1.581 | 1.582 | ||
| PBEPBE | 1.785 | 1.746 | 1.640 | 1.802 | 1.647 | 1.647 | 1.669 | 1.667 | 1.667 | 1.624 | 1.674 | 1.678 | 1.641 | 1.688 | 1.645 | 1.627 | 1.630 | |||
| PBEPBEultrafine | 1.647 | 1.678 | 1.641 | 1.689 | 1.646 | 1.627 | 1.631 | |||||||||||||
| PBE1PBE | 1.740 | 1.605 | 1.754 | 1.612 | 1.612 | 1.626 | 1.623 | 1.623 | 1.587 | 1.627 | 1.639 | 1.599 | 1.645 | 1.601 | 1.587 | 1.589 | ||||
| HSEh1PBE | 1.742 | 1.699 | 1.607 | 1.757 | 1.614 | 1.614 | 1.628 | 1.625 | 1.625 | 1.589 | 1.630 | 1.641 | 1.602 | 1.648 | 1.604 | 1.589 | 1.591 | |||
| TPSSh | 1.606 | 1.612 | 1.590 | 1.597 | ||||||||||||||||
| wB97X-D | 1.595 | 1.597 | 1.603 | 1.600 | 1.603 | 1.603 | 1.588 | 1.589 | ||||||||||||
| B97D3 | 1.662 | 1.613 | 1.620 | 1.616 | 1.599 | 1.670 | 1.605 | 1.642 | 1.642 | |||||||||||
| 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 | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1.746 | 1.711 | 1.614 | 1.795 | 1.605 | 1.627 | 1.647 | 1.602 | 1.630 | 1.594 | 1.639 | 1.654 | 1.602 | 1.668 | 1.608 | 1.590 | 1.596 | ||
| MP2=FULL | 1.746 | 1.710 | 1.613 | 1.795 | 1.623 | 1.623 | 1.643 | 1.630 | 1.630 | 1.587 | 1.639 | 1.653 | 1.600 | 1.665 | 1.603 | 1.588 | 1.591 | |||
| MP3 | 1.610 | 1.597 | 1.569 | 1.572 | ||||||||||||||||
| MP3=FULL | 1.595 | 1.600 | ||||||||||||||||||
| MP4 | 1.737 | 1.634 | 1.642 | 1.652 | 1.664 | 1.610 | 1.681 | 1.619 | 1.598 | 1.606 | ||||||||||
| MP4=FULL | 1.737 | 1.631 | 1.641 | 1.663 | 1.607 | 1.677 | 1.613 | 1.595 | 1.600 | |||||||||||
| B2PLYP=FULLultrafine | 1.624 | 1.655 | 1.610 | 1.614 | ||||||||||||||||
| Configuration interaction | CID | 1.669 | 1.592 | 1.733 | 1.597 | 1.592 | 1.554 | 1.556 | ||||||||||||
| CISD | 1.672 | 1.594 | 1.735 | 1.598 | 1.593 | 1.555 | 1.557 | |||||||||||||
| 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 | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1.701 | 1.610 | 1.773 | 1.618 | 1.618 | 1.634 | 1.618 | 1.618 | 1.584 | 1.623 | 1.643 | 1.588 | 1.652 | 1.592 | 1.577 | 1.581 | |||
| QCISD(T) | 1.626 | 1.637 | 1.654 | 1.599 | 1.665 | 1.605 | 1.588 | 1.594 | ||||||||||||
| Coupled Cluster | CCD | 1.685 | 1.603 | 1.756 | 1.612 | 1.612 | 1.625 | 1.610 | 1.610 | 1.578 | 1.615 | 1.636 | 1.582 | 1.643 | 1.585 | 1.571 | 1.574 | |||
| CCSD | 1.615 | 1.619 | 1.640 | 1.585 | 1.647 | 1.589 | 1.575 | 1.578 | ||||||||||||
| CCSD=FULL | 1.612 | 1.618 | 1.638 | 1.583 | 1.644 | 1.584 | 1.572 | 1.573 | ||||||||||||
| CCSD(T) | 1.625 | 1.634 | 1.652 | 1.598 | 1.662 | 1.603 | 1.586 | 1.592 | ||||||||||||
| CCSD(T)=FULL | 1.621 | 1.633 | 1.650 | 1.595 | 1.658 | 1.598 | 1.584 | dnf | ||||||||||||
| 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 | cc-pV(T+d)Z | aug-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 | 1.721 | 1.581 | 1.717 | 1.581 | 1.695 | 1.687 | 1.549 | ||
| density functional | B3LYP | 1.815 | 1.649 | 1.810 | 1.650 | 1.794 | 1.789 | 1.590 | ||
| PBEPBE | 1.601 | |||||||||
| Moller Plesset perturbation | MP2 | 1.875 | 1.658 | 1.863 | 1.657 | 1.844 | 1.840 | 1.583 |