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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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| composite | G2 | 2.421 |
|---|---|---|
| G3 | 2.421 | |
| G3B3 | 2.680 | |
| G4 | 2.650 | |
| CBS-Q | 2.617 |
| 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) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 2.833 | 2.621 | 2.621 | 2.619 | 2.512 | 2.504 | 2.513 | 2.502 | 2.497 | 2.492 | 2.498 | 2.496 | 2.487 | 2.491 | ||
| density functional | LSDA | 2.581 | 2.479 | 2.472 | 2.490 | 2.460 | 2.457 | 2.443 | 2.469 | 2.435 | |||||||
| BLYP | 3.472 | 2.989 | 2.989 | 3.002 | 2.855 | 2.846 | 2.873 | 2.854 | 2.849 | 2.822 | 2.842 | 2.838 | 2.822 | ||||
| B1B95 | 3.017 | 2.655 | 2.655 | 2.661 | 2.542 | 2.542 | 2.547 | 2.524 | 2.521 | 2.513 | 2.517 | 2.525 | 2.502 | ||||
| B3LYP | 3.201 | 2.794 | 2.794 | 2.807 | 2.679 | 2.670 | 2.689 | 2.672 | 2.667 | 2.649 | 2.660 | 2.663 | 2.644 | ||||
| B3LYPultrafine | 2.794 | 2.679 | 2.671 | 2.690 | 2.672 | 2.661 | 2.663 | 2.644 | |||||||||
| B3PW91 | 3.109 | 2.743 | 2.743 | 2.744 | 2.621 | 2.613 | 2.626 | 2.606 | 2.602 | 2.593 | 2.598 | 2.605 | 2.584 | ||||
| mPW1PW91 | 3.048 | 2.700 | 2.700 | 2.702 | 2.583 | 2.575 | 2.587 | 2.568 | 2.564 | 2.556 | 2.561 | 2.567 | 2.547 | ||||
| M06-2X | 2.968 | 2.707 | 2.708 | 2.677 | 2.567 | 2.560 | 2.572 | 2.559 | 2.553 | 2.538 | 2.548 | 2.550 | 2.534 | ||||
| PBEPBE | 3.271 | 2.865 | 2.865 | 2.871 | 2.735 | 2.727 | 2.746 | 2.723 | 2.719 | 2.705 | 2.717 | 2.718 | 2.699 | ||||
| PBEPBEultrafine | 2.866 | 2.735 | 2.727 | 2.746 | 2.723 | 2.717 | 2.718 | 2.700 | |||||||||
| PBE1PBE | 3.024 | 2.693 | 2.693 | 2.695 | 2.576 | 2.576 | 2.581 | 2.561 | 2.557 | 2.550 | 2.555 | 2.559 | 2.541 | ||||
| HSEh1PBE | 3.035 | 2.691 | 2.692 | 2.697 | 2.578 | 2.570 | 2.584 | 2.565 | 2.561 | 2.552 | 2.559 | 2.562 | 2.544 | ||||
| TPSSh | 2.822 | 2.822 | 2.819 | 2.681 | 2.673 | 2.687 | 2.668 | 2.652 | 2.660 | 2.667 | 2.644 | ||||||
| wB97X-D | 2.707 | 2.594 | 2.598 | 2.576 | 2.572 | 2.598 | 2.557 | 2.562 | |||||||||
| B97D3 | 2.862 | 2.724 | 2.732 | 2.709 | 2.689 | 2.703 | 2.688 | 2.696 | |||||||||
| 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-pVTZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 3.138 | 2.860 | 2.860 | 2.922 | 2.616 | 2.602 | 2.624 | 2.588 | 2.580 | 2.545 | 2.578 | 2.615 | 2.552 | |||
| MP2=FULL | 3.135 | 2.856 | 2.856 | 2.918 | 2.597 | 2.582 | 2.604 | 2.569 | 2.560 | 2.483 | 2.566 | 2.601 | 2.487 | ||||
| B2PLYP | 3.136 | 2.793 | 2.793 | 2.822 | 2.640 | 2.630 | 2.649 | 2.628 | 2.622 | 2.601 | 2.619 | 2.629 | 2.601 | ||||
| B2PLYP=FULL | 3.135 | 2.792 | 2.792 | 2.821 | 2.634 | 2.623 | 2.643 | 2.622 | 2.616 | 2.582 | 2.616 | 2.625 | 2.582 | ||||
| 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-pVTZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 2.883 | 2.883 | 2.930 | 2.632 | 2.618 | 2.638 | 2.608 | 2.599 | 2.560 | 2.595 | 2.634 | 2.561 | ||||
| Coupled Cluster | CCD | 2.857 | 2.857 | 2.908 | 2.618 | 2.604 | 2.622 | 2.593 | 2.584 | 2.548 | 2.577 | 2.621 | |||||
| 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-pVTZ | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 2.766 | 2.609 | 2.749 | 2.593 | 2.690 | 2.690 | 2.487 | ||
| density functional | B3LYP | 3.014 | 2.815 | 2.979 | 2.793 | 2.890 | 2.891 | 2.644 | ||
| PBEPBE | 2.699 | |||||||||
| Moller Plesset perturbation | MP2 | 3.198 | 2.764 | 3.118 | 2.715 | 3.101 | 3.097 | 2.551 |
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