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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 1.595 Å
| Display Options |
|---|
| semi-empirical | AM1 | 1.407 |
|---|---|---|
| PM3 | 1.541 | |
| PM6 | 1.262 | |
| composite | G2 | 1.636 |
| G3 | 1.636 | |
| G3B3 | 1.621 | |
| G3MP2 | 1.636 | |
| G4 | 1.619 | |
| CBS-Q | 1.636 |
| 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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pCVDZ | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.511 | 1.640 | 1.640 | 1.640 | 1.636 | 1.630 | 1.629 | 1.608 | 1.607 | 1.628 | 1.608 | 1.608 | 1.612 | 1.619 | 1.608 | 1.606 | 1.620 | 1.607 | 1.606 | 1.617 | 1.607 | 1.617 | 1.607 |
| density functional | LSDA | 1.534 | 1.646 | 1.646 | 1.641 | 1.636 | 1.629 | 1.627 | 1.605 | 1.602 | 1.624 | 1.599 | 1.597 | 1.609 | 1.615 | 1.599 | 1.597 | 1.605 | 1.599 | 1.597 | 1.603 | 1.599 | ||
| BLYP | 1.537 | 1.638 | 1.638 | 1.632 | 1.630 | 1.622 | 1.621 | 1.603 | 1.600 | 1.621 | 1.597 | 1.596 | 1.607 | 1.611 | 1.597 | 1.597 | 1.608 | 1.596 | 1.596 | 1.607 | 1.596 | |||
| B1B95 | 1.530 | 1.636 | 1.636 | 1.633 | 1.628 | dnf | 1.621 | 1.599 | 1.599 | 1.621 | 1.597 | 1.596 | 1.605 | 1.611 | 1.596 | 1.595 | 1.609 | 1.607 | 1.595 | 1.607 | 1.596 | |||
| B3LYP | 1.526 | 1.630 | 1.630 | 1.625 | 1.621 | 1.615 | 1.614 | 1.595 | 1.592 | 1.615 | 1.590 | 1.590 | 1.599 | 1.604 | 1.590 | 1.589 | 1.601 | 1.590 | 1.589 | 1.599 | 1.591 | 1.600 | 1.590 | |
| B3LYPultrafine | 1.526 | 1.630 | 1.630 | 1.625 | 1.621 | 1.615 | 1.614 | 1.595 | 1.592 | 1.615 | 1.591 | 1.590 | 1.600 | 1.604 | 1.590 | 1.589 | 1.601 | 1.590 | 1.589 | 1.600 | 1.590 | |||
| B3PW91 | 1.531 | 1.639 | 1.639 | 1.636 | 1.631 | 1.625 | 1.624 | 1.603 | 1.600 | 1.624 | 1.599 | 1.599 | 1.607 | 1.613 | 1.599 | 1.597 | 1.612 | 1.608 | 1.597 | 1.609 | 1.598 | |||
| mPW1PW91 | 1.529 | 1.638 | 1.638 | 1.636 | 1.630 | 1.624 | 1.623 | 1.602 | 1.599 | 1.624 | 1.598 | 1.597 | 1.606 | 1.613 | 1.596 | 1.612 | 1.597 | 1.596 | 1.609 | 1.598 | ||||
| M06-2X | 1.520 | 1.620 | 1.620 | 1.623 | 1.620 | 1.615 | 1.614 | 1.591 | 1.590 | 1.619 | 1.588 | 1.587 | 1.596 | 1.604 | 1.600 | 1.588 | 1.603 | 1.600 | 1.588 | 1.601 | 1.587 | |||
| PBEPBE | 1.542 | 1.648 | 1.637 | 1.632 | 1.631 | 1.610 | 1.607 | 1.631 | 1.605 | 1.604 | 1.615 | 1.620 | 1.605 | 1.605 | 1.604 | 1.604 | 1.615 | 1.605 | ||||||
| PBEPBEultrafine | 1.542 | 1.648 | 1.648 | 1.643 | 1.637 | 1.632 | 1.631 | 1.611 | 1.607 | 1.631 | 1.605 | 1.604 | 1.615 | 1.620 | 1.605 | 1.605 | 1.617 | 1.604 | 1.604 | 1.615 | 1.605 | |||
| PBE1PBE | 1.530 | 1.639 | 1.639 | 1.636 | 1.631 | 1.625 | 1.624 | 1.603 | 1.600 | 1.624 | 1.599 | 1.598 | 1.607 | 1.613 | 1.599 | 1.597 | 1.611 | 1.599 | 1.597 | 1.609 | 1.598 | |||
| HSEh1PBE | 1.530 | 1.638 | 1.638 | 1.635 | 1.631 | 1.624 | 1.623 | 1.603 | 1.600 | 1.624 | 1.599 | 1.598 | 1.607 | 1.613 | 1.598 | 1.597 | 1.611 | 1.599 | 1.597 | 1.609 | 1.598 | |||
| TPSSh | 1.631 | 1.626 | 1.627 | 1.606 | 1.607 | 1.596 | ||||||||||||||||||
| wB97X-D | 1.649 | 1.643 | 1.637 | 1.623 | 1.626 | 1.637 | 1.622 | 1.622 | 1.627 | 1.616 | ||||||||||||||
| B97D3 | 1.656 | 1.647 | 1.640 | 1.618 | 1.616 | 1.626 | 1.615 | 1.616 | 1.627 | 1.617 | ||||||||||||||
| 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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pCVDZ | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1.527 | 1.652 | 1.652 | 1.651 | 1.639 | 1.624 | 1.623 | 1.614 | 1.599 | 1.627 | 1.605 | 1.602 | 1.602 | 1.616 | 1.603 | 1.600 | 1.619 | 1.612 | 1.603 | 1.612 | 1.602 | 1.616 | 1.605 |
| MP2=FULL | 1.527 | 1.652 | 1.652 | 1.651 | 1.639 | 1.623 | 1.622 | 1.605 | 1.594 | 1.620 | 1.596 | 1.593 | 1.600 | 1.612 | 1.602 | 1.581 | 1.586 | 1.600 | 1.569 | 1.608 | 1.594 | 1.572 | 1.583 | |
| MP3 | 1.537 | 1.660 | 1.660 | 1.659 | 1.644 | 1.624 | 1.623 | 1.610 | 1.596 | 1.626 | 1.606 | 1.604 | 1.601 | 1.615 | 1.604 | 1.603 | 1.620 | 1.606 | 1.604 | 1.618 | 1.606 | |||
| MP3=FULL | 1.642 | 1.625 | 1.566 | 1.583 | ||||||||||||||||||||
| MP4 | 1.542 | 1.665 | 1.666 | 1.664 | 1.649 | 1.626 | 1.625 | 1.613 | 1.597 | 1.628 | 1.608 | 1.606 | 1.603 | 1.616 | 1.606 | 1.605 | 1.622 | 1.608 | 1.606 | 1.620 | 1.609 | |||
| MP4=FULL | 1.542 | 1.666 | 1.666 | 1.664 | 1.647 | 1.625 | 1.623 | 1.611 | 1.592 | 1.617 | 1.598 | 1.595 | 1.601 | 1.612 | 1.594 | 1.582 | 1.582 | 1.590 | 1.569 | 1.567 | 1.585 | |||
| B2PLYP | 1.524 | 1.635 | 1.635 | 1.632 | 1.628 | 1.616 | 1.615 | 1.597 | 1.592 | 1.620 | 1.593 | 1.592 | 1.599 | 1.606 | 1.604 | 1.591 | 1.606 | 1.593 | 1.592 | 1.604 | 1.593 | |||
| B2PLYP=FULL | 1.629 | 1.622 | 1.614 | 1.589 | 1.587 | |||||||||||||||||||
| B2PLYP=FULLultrafine | 1.625 | 1.604 | 1.589 | 1.588 | 1.589 | 1.587 | ||||||||||||||||||
| Configuration interaction | CID | 1.546 | 1.669 | 1.669 | 1.667 | 1.650 | 1.627 | 1.626 | 1.615 | 1.598 | 1.628 | 1.609 | 1.607 | 1.604 | 1.617 | 1.607 | 1.606 | 1.623 | 1.609 | 1.607 | 1.621 | 1.610 | ||
| CISD | 1.547 | 1.673 | 1.673 | 1.672 | 1.653 | 1.629 | 1.618 | 1.600 | 1.630 | 1.610 | 1.608 | 1.607 | 1.619 | 1.608 | 1.607 | 1.625 | 1.610 | 1.608 | 1.622 | 1.611 | ||||
| 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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pCVDZ | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1.547 | 1.673 | 1.673 | 1.672 | 1.649 | 1.630 | 1.629 | 1.618 | 1.600 | 1.631 | 1.610 | 1.608 | 1.607 | 1.619 | 1.615 | 1.607 | 1.625 | 1.617 | 1.608 | 1.622 | 1.611 | ||
| QCISD(T) | 1.547 | 1.674 | 1.674 | 1.672 | 1.654 | 1.630 | 1.629 | 1.618 | 1.600 | 1.630 | 1.610 | 1.608 | 1.607 | 1.618 | 1.608 | 1.607 | 1.625 | 1.610 | 1.608 | 1.622 | 1.611 | |||
| QCISD(T)=FULL | 1.653 | 1.627 | 1.616 | 1.596 | 1.584 | 1.584 | 1.592 | 1.570 | 1.568 | 1.587 | ||||||||||||||
| QCISD(TQ)=FULL | 1.653 | 1.627 | 1.616 | 1.596 | 1.584 | 1.584 | 1.592 | 1.570 | ||||||||||||||||
| Coupled Cluster | CCD | 1.546 | 1.669 | 1.669 | 1.667 | 1.646 | 1.627 | 1.626 | 1.615 | 1.598 | 1.628 | 1.609 | 1.607 | 1.604 | 1.617 | 1.607 | 1.606 | 1.623 | 1.609 | 1.607 | 1.621 | 1.610 | ||
| CCSD | 1.547 | 1.673 | 1.673 | 1.672 | 1.649 | 1.630 | 1.629 | 1.618 | 1.600 | 1.631 | 1.610 | 1.608 | 1.607 | 1.619 | 1.615 | 1.607 | 1.625 | 1.617 | 1.608 | 1.607 | ||||
| CCSD=FULL | 1.547 | 1.673 | 1.673 | 1.672 | 1.648 | 1.629 | 1.627 | 1.616 | 1.595 | 1.624 | 1.600 | 1.598 | 1.605 | 1.615 | 1.607 | 1.585 | 1.584 | 1.604 | 1.571 | |||||
| CCSD(T) | 1.547 | 1.673 | 1.674 | 1.672 | 1.654 | 1.630 | 1.629 | 1.618 | 1.600 | 1.630 | 1.610 | 1.608 | 1.607 | 1.619 | 1.608 | 1.607 | 1.625 | 1.610 | 1.608 | 1.614 | 1.608 | 1.622 | 1.611 | |
| CCSD(T)=FULL | 1.547 | 1.674 | 1.674 | 1.672 | 1.652 | 1.629 | 1.628 | 1.615 | 1.595 | 1.620 | 1.600 | 1.597 | 1.605 | 1.615 | 1.596 | 1.584 | 1.584 | 1.593 | 1.570 | 1.611 | 1.600 | 1.568 | 1.587 | |
| 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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pCVDZ | 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 | 1.614 | ||||||||
| density functional | LSDA | 1.690 | 1.672 | 1.642 | 1.646 | 1.634 | 1.630 | |||
| BLYP | 1.667 | 1.648 | 1.617 | 1.622 | 1.625 | 1.625 | ||||
| B1B95 | 1.665 | 1.646 | 1.608 | 1.615 | 1.625 | 1.625 | ||||
| B3LYP | 1.604 | |||||||||
| B3LYPultrafine | 1.664 | 1.646 | 1.611 | 1.618 | 1.619 | 1.618 | ||||
| B3PW91 | 1.669 | 1.650 | 1.611 | 1.618 | 1.629 | 1.628 | ||||
| mPW1PW91 | 1.671 | 1.652 | 1.613 | 1.620 | 1.628 | 1.628 | ||||
| M06-2X | 1.664 | 1.648 | 1.608 | 1.616 | 1.618 | 1.617 | ||||
| PBEPBE | 1.677 | 1.658 | 1.624 | 1.629 | 1.636 | 1.635 | 1.615 | |||
| PBEPBEultrafine | 1.677 | 1.658 | 1.624 | 1.629 | 1.636 | 1.635 | ||||
| PBE1PBE | 1.674 | 1.655 | 1.616 | 1.623 | 1.629 | 1.628 | ||||
| HSEh1PBE | 1.672 | 1.654 | 1.617 | 1.623 | 1.628 | 1.628 | ||||
| Moller Plesset perturbation | MP2 | 1.609 | ||||||||
| MP2=FULL | 1.681 | 1.659 | 1.617 | 1.619 | 1.644 | 1.642 | ||||
| MP3 | 1.689 | 1.664 | 1.624 | 1.622 | 1.652 | 1.648 | ||||
| MP4 | 1.695 | 1.668 | 1.628 | 1.626 | 1.658 | 1.653 | ||||
| MP4=FULL | 1.695 | 1.668 | 1.628 | 1.626 | 1.657 | 1.654 | ||||
| B2PLYP | 1.671 | 1.650 | 1.613 | 1.618 | 1.625 | 1.624 | ||||
| Configuration interaction | CID | 1.699 | 1.671 | 1.631 | 1.628 | 1.661 | 1.657 | |||
| CISD | 1.704 | 1.675 | 1.635 | 1.631 | 1.665 | 1.661 | ||||
| Quadratic configuration interaction | QCISD | 1.704 | 1.675 | 1.635 | 1.631 | 1.665 | 1.661 | |||
| QCISD(T) | 1.704 | 1.675 | 1.635 | 1.631 | 1.665 | 1.661 | ||||
| Coupled Cluster | CCD | 1.699 | 1.671 | 1.631 | 1.628 | 1.661 | 1.657 | |||
| CCSD | 1.704 | 1.675 | 1.635 | 1.631 | 1.665 | 1.661 | ||||
| CCSD=FULL | 1.704 | 1.675 | 1.635 | 1.631 | 1.665 | 1.662 | ||||
| CCSD(T) | 1.704 | 1.675 | 1.635 | 1.631 | 1.665 | 1.661 | ||||
| CCSD(T)=FULL | 1.704 | 1.675 | 1.635 | 1.631 | 1.665 | 1.662 |