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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 1.599 Å
| Display Options |
|---|
| semi-empirical | AM1 | 1.530 |
|---|---|---|
| PM3 | 1.527 | |
| PM6 | 1.542 | |
| composite | G2 | 1.596 |
| G3 | 1.596 | |
| G3B3 | 1.618 | |
| G3MP2 | 1.596 | |
| G4 | 1.604 | |
| CBS-Q | 1.600 |
| 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 | aug-cc-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.633 | 1.664 | 1.604 | 1.705 | 1.596 | 1.596 | 1.602 | 1.597 | 1.596 | 1.575 | 1.572 | 1.595 | 1.617 | 1.574 | 1.569 | 1.615 | 1.575 | 1.569 | 1.567 | 1.568 | 1.568 | 1.568 | 1.614 | 1.575 |
| ROHF | 1.664 | 1.604 | 1.705 | 1.597 | 1.597 | 1.602 | 1.597 | 1.597 | 1.572 | 1.595 | 1.618 | 1.575 | 1.570 | 1.616 | 1.576 | 1.570 | 1.568 | 1.568 | 1.568 | 1.569 | 1.615 | 1.576 | |||
| density functional | LSDA | 1.661 | 1.696 | 1.625 | 1.730 | 1.616 | 1.616 | 1.627 | 1.625 | 1.625 | 1.593 | 1.625 | 1.635 | 1.604 | 1.639 | 1.607 | 1.596 | 1.597 | 1.596 | 1.598 | |||||
| BLYP | 1.689 | 1.733 | 1.665 | 1.768 | 1.633 | 1.655 | 1.670 | 1.668 | 1.668 | 1.633 | 1.642 | 1.669 | 1.674 | 1.645 | 1.680 | 1.648 | 1.637 | 1.640 | 1.637 | 1.640 | 1.679 | 1.648 | |||
| B1B95 | 1.656 | 1.691 | 1.624 | 1.728 | 1.613 | 1.615 | 1.625 | 1.623 | 1.623 | 1.597 | 1.596 | 1.620 | 1.635 | 1.600 | 1.635 | dnf | 1.595 | 1.594 | 1.593 | 1.594 | dnf | 1.601 | |||
| B3LYP | 1.666 | 1.703 | 1.637 | 1.740 | 1.629 | 1.629 | 1.641 | 1.638 | 1.639 | 1.608 | 1.615 | 1.639 | 1.649 | 1.618 | 1.613 | 1.653 | 1.620 | 1.614 | 1.609 | 1.611 | 1.610 | 1.612 | 1.652 | 1.619 | |
| B3LYPultrafine | 1.703 | 1.629 | 1.629 | 1.641 | 1.638 | 1.607 | 1.614 | 1.639 | 1.649 | 1.617 | 1.653 | 1.611 | 1.609 | 1.611 | 1.610 | 1.612 | 1.652 | 1.619 | |||||||
| B3PW91 | 1.662 | 1.697 | 1.631 | 1.734 | 1.621 | 1.621 | 1.631 | 1.630 | 1.630 | 1.602 | 1.605 | 1.629 | 1.641 | 1.609 | 1.644 | 1.610 | 1.600 | 1.602 | 1.601 | 1.603 | 1.643 | 1.610 | |||
| mPW1PW91 | 1.657 | 1.691 | 1.625 | 1.728 | 1.616 | 1.616 | 1.626 | 1.624 | 1.624 | 1.597 | 1.599 | 1.623 | 1.636 | 1.603 | 1.639 | 1.605 | 1.595 | 1.596 | 1.596 | 1.597 | 1.638 | 1.604 | |||
| M06-2X | 1.644 | 1.680 | 1.617 | 1.716 | 1.609 | 1.609 | 1.619 | 1.617 | 1.617 | 1.591 | 1.596 | 1.617 | 1.629 | 1.599 | 1.632 | 1.601 | 1.592 | 1.594 | 1.593 | 1.595 | 1.630 | 1.601 | |||
| PBEPBE | 1.681 | 1.720 | 1.652 | 1.755 | 1.642 | 1.642 | 1.654 | 1.652 | 1.652 | 1.621 | 1.628 | 1.652 | 1.661 | 1.630 | 1.665 | 1.633 | 1.622 | 1.624 | 1.622 | 1.625 | 1.664 | 1.632 | |||
| PBEPBEultrafine | 1.720 | 1.641 | 1.641 | 1.653 | 1.651 | 1.621 | 1.627 | 1.651 | 1.661 | 1.629 | 1.664 | 1.632 | 1.622 | 1.624 | 1.622 | 1.625 | 1.664 | 1.632 | |||||||
| PBE1PBE | 1.656 | 1.625 | 1.625 | 1.728 | 1.616 | 1.616 | 1.626 | 1.623 | 1.623 | 1.596 | 1.599 | 1.623 | 1.636 | 1.602 | 1.638 | 1.604 | 1.594 | 1.596 | 1.595 | 1.597 | 1.637 | 1.604 | |||
| HSEh1PBE | 1.657 | 1.692 | 1.626 | 1.729 | 1.618 | 1.618 | 1.628 | 1.625 | 1.625 | 1.598 | 1.601 | 1.625 | 1.638 | 1.605 | 1.640 | 1.607 | 1.596 | 1.598 | 1.597 | 1.599 | 1.639 | 1.606 | |||
| TPSSh | 1.668 | 1.707 | 1.641 | 1.741 | 1.619 | 1.630 | 1.624 | 1.638 | 1.637 | 1.609 | 1.613 | 1.637 | 1.649 | 1.609 | 1.611 | 1.652 | 1.618 | 1.612 | 1.608 | 1.610 | 1.609 | 1.611 | 1.651 | 1.618 | |
| wB97X-D | 1.656 | 1.689 | 1.625 | 1.726 | 1.616 | 1.616 | 1.626 | 1.623 | 1.623 | 1.596 | 1.599 | 1.622 | 1.636 | 1.602 | 1.596 | 1.638 | 1.603 | 1.597 | 1.637 | 1.603 | |||||
| B97D3 | 1.683 | 1.720 | 1.652 | 1.756 | 1.641 | 1.641 | 1.652 | 1.650 | 1.650 | 1.620 | 1.624 | 1.649 | 1.661 | 1.627 | 1.623 | 1.663 | 1.630 | 1.624 | 1.663 | 1.630 | |||||
| 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 | aug-cc-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1.643 | 1.685 | 1.660 | 1.734 | 1.619 | 1.658 | 1.673 | 1.616 | 1.616 | 1.601 | 1.608 | 1.634 | 1.673 | 1.607 | 1.601 | 1.680 | 1.610 | 1.603 | 1.598 | 1.604 | 1.599 | 1.605 | 1.656 | 1.612 |
| MP2=FULL | 1.648 | 1.684 | 1.631 | 1.737 | 1.627 | 1.656 | 1.672 | 1.670 | 1.615 | 1.598 | 1.606 | 1.633 | 1.631 | 1.602 | 1.599 | 1.655 | 1.603 | 1.600 | 1.597 | 1.599 | 1.598 | 1.603 | 1.653 | 1.605 | |
| ROMP2 | 1.652 | 1.631 | 1.631 | 1.751 | 1.629 | 1.629 | 1.644 | 1.628 | 1.628 | 1.604 | 1.607 | 1.633 | 1.648 | 1.606 | 1.656 | 1.599 | 1.604 | 1.599 | 1.604 | 1.655 | 1.611 | ||||
| MP3 | 1.626 | 1.617 | 1.623 | 1.644 | 1.597 | 1.590 | 1.593 | 1.590 | 1.593 | ||||||||||||||||
| MP3=FULL | 1.615 | 1.621 | 1.623 | 1.643 | 1.596 | 1.588 | 1.588 | 1.588 | 1.591 | ||||||||||||||||
| MP4 | 1.706 | 1.638 | 1.640 | 1.640 | 1.644 | 1.659 | 1.616 | 1.669 | 1.623 | 1.608 | 1.615 | 1.608 | 1.616 | ||||||||||||
| MP4=FULL | 1.706 | 1.636 | 1.639 | 1.658 | 1.614 | 1.666 | 1.618 | 1.606 | 1.610 | 1.606 | 1.613 | ||||||||||||||
| B2PLYP | 1.658 | 1.702 | 1.635 | 1.743 | 1.628 | 1.628 | 1.642 | 1.634 | 1.634 | 1.606 | 1.611 | 1.637 | 1.649 | 1.607 | 1.655 | 1.617 | 1.605 | 1.609 | 1.606 | 1.609 | 1.654 | 1.616 | |||
| B2PLYP=FULL | 1.658 | 1.672 | 1.634 | 1.743 | 1.617 | 1.627 | 1.625 | 1.634 | 1.634 | 1.605 | 1.611 | 1.637 | 1.648 | 1.613 | 1.654 | 1.616 | 1.604 | 1.607 | 1.605 | 1.609 | 1.653 | 1.614 | |||
| B2PLYP=FULLultrafine | 1.658 | 1.702 | 1.634 | 1.743 | 1.627 | 1.627 | 1.641 | 1.634 | 1.634 | 1.604 | 1.611 | 1.636 | 1.648 | 1.612 | 1.654 | 1.615 | 1.607 | 1.608 | 1.653 | 1.614 | |||||
| Configuration interaction | CID | 1.693 | 1.626 | 1.735 | 1.621 | 1.617 | 1.590 | 1.639 | 1.592 | 1.584 | 1.586 | 1.584 | 1.587 | 1.640 | 1.593 | ||||||||||
| CID=FULL | 1.626 | 1.596 | 1.599 | 1.597 | |||||||||||||||||||||
| CISD | 1.700 | 1.630 | 1.744 | 1.623 | 1.621 | 1.593 | 1.643 | 1.594 | 1.586 | 1.589 | 1.586 | 1.589 | 1.643 | 1.596 | |||||||||||
| 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 | aug-cc-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1.725 | 1.642 | 1.763 | 1.666 | 1.635 | 1.646 | 1.676 | 1.634 | 1.608 | 1.607 | 1.635 | 1.653 | 1.607 | 1.659 | 1.610 | 1.599 | 1.603 | 1.599 | 1.603 | 1.658 | 1.610 | |||
| QCISD(T) | 1.638 | 1.639 | 1.614 | 1.641 | 1.660 | 1.613 | 1.664 | 1.618 | 1.606 | 1.610 | 1.606 | 1.611 | 1.663 | 1.618 | |||||||||||
| QCISD(T)=FULL | 1.636 | 1.648 | 1.612 | 1.659 | 1.611 | 1.604 | 1.662 | 1.613 | 1.604 | 1.660 | 1.610 | ||||||||||||||
| QCISD(TQ) | 1.637 | 1.648 | 1.658 | 1.611 | 1.603 | 1.661 | 1.615 | 1.604 | |||||||||||||||||
| QCISD(TQ)=FULL | 1.634 | 1.645 | 1.657 | dnf | 1.601 | 1.658 | 1.610 | dnf | |||||||||||||||||
| Coupled Cluster | CCD | 1.697 | 1.631 | 1.739 | 1.657 | 1.628 | 1.639 | 1.668 | 1.625 | 1.600 | 1.599 | 1.627 | 1.646 | 1.600 | 1.650 | 1.603 | 1.594 | 1.596 | 1.592 | 1.596 | 1.649 | 1.602 | |||
| CCSD | 1.632 | 1.632 | 1.643 | 1.630 | 1.630 | 1.604 | 1.603 | 1.631 | 1.651 | 1.603 | 1.596 | 1.654 | 1.607 | 1.596 | 1.596 | 1.599 | 1.596 | 1.599 | 1.653 | 1.606 | |||||
| CCSD=FULL | 1.629 | 1.598 | 1.601 | 1.631 | 1.650 | 1.601 | 1.593 | 1.652 | 1.602 | 1.593 | 1.593 | 1.594 | 1.594 | 1.596 | 1.650 | 1.599 | |||||||||
| CCSD(T) | 1.637 | 1.637 | 1.649 | 1.638 | 1.638 | 1.612 | 1.612 | 1.640 | 1.658 | 1.612 | 1.604 | 1.663 | 1.616 | 1.606 | 1.604 | 1.608 | 1.604 | 1.609 | 1.662 | 1.616 | |||||
| CCSD(T)=FULL | 1.635 | 1.610 | 1.639 | 1.657 | 1.609 | 1.602 | 1.660 | 1.611 | 1.603 | 1.602 | 1.603 | 1.602 | 1.606 | 1.659 | 1.608 | ||||||||||
| 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 | aug-cc-pV(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | 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 | 1.729 | 1.603 | 1.726 | 1.604 | 1.708 | 1.702 | 1.567 | ||
| ROHF | 1.568 | |||||||||
| density functional | BLYP | 1.637 | ||||||||
| B1B95 | 1.753 | 1.630 | 1.592 | |||||||
| B3LYP | 1.765 | 1.641 | 1.764 | 1.643 | 1.741 | 1.609 | ||||
| B3LYPultrafine | 1.609 | |||||||||
| B3PW91 | 1.600 | |||||||||
| mPW1PW91 | 1.595 | |||||||||
| M06-2X | 1.591 | |||||||||
| PBEPBE | 1.622 | |||||||||
| PBEPBEultrafine | 1.622 | |||||||||
| PBE1PBE | 1.594 | |||||||||
| HSEh1PBE | 1.596 | |||||||||
| TPSSh | 1.608 | |||||||||
| wB97X-D | 1.750 | 1.626 | 1.749 | 1.628 | 1.735 | 1.724 | 1.594 | |||
| B97D3 | 1.620 | |||||||||
| Moller Plesset perturbation | MP2 | 1.755 | 1.647 | 1.756 | 1.647 | 1.746 | 1.742 | 1.600 | ||
| MP2=FULL | 1.598 | |||||||||
| ROMP2 | 1.600 | |||||||||
| B2PLYP | 1.606 | |||||||||
| B2PLYP=FULL | 1.605 | |||||||||
| B2PLYP=FULLultrafine | 1.605 | |||||||||
| Configuration interaction | CID | 1.584 | ||||||||
| CISD | 1.586 | |||||||||
| Quadratic configuration interaction | QCISD | 1.599 | ||||||||
| QCISD(T) | 1.606 | |||||||||
| QCISD(T)=FULL | 1.604 | |||||||||
| Coupled Cluster | CCD | 1.592 | ||||||||
| CCSD | 1.596 | |||||||||
| CCSD=FULL | 1.594 | |||||||||
| CCSD(T) | 1.604 | |||||||||
| CCSD(T)=FULL | 1.602 |