| |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Home > Geometry > Comparisons > Bonds, angles OR Comparisons > Geometry > Bonds, angles | |
Experimental bond length is 1.700 Å
| Display Options |
|---|
| semi-empirical | PM6 | 1.721 |
|---|
| STO-3G | 3-21G | 3-21G* | ||
|---|---|---|---|---|
| hartree fock | HF | 1.644 | 1.726 | 1.727 |
| density functional | BLYP | 1.673 | 1.768 | 1.757 |
| B1B95 | 1.662 | 1.732 | 1.732 | |
| B3LYP | 1.662 | 1.750 | 1.742 | |
| B3LYPultrafine | 1.750 | |||
| B3PW91 | 1.665 | 1.745 | 1.737 | |
| mPW1PW91 | 1.663 | 1.741 | 1.734 | |
| M06-2X | 1.651 | 1.736 | 1.734 | |
| PBEPBE | 1.675 | 1.762 | 1.751 | |
| PBEPBEultrafine | 1.762 | |||
| PBE1PBE | 1.663 | 1.735 | 1.735 | |
| HSEh1PBE | 1.663 | 1.745 | 1.737 | |
| TPSSh | 1.661 | 1.744 | 1.736 | |
| wB97X-D | 1.661 | 1.739 | 1.734 | |
| B97D3 | 1.680 | 1.758 | 1.747 | |
| STO-3G | 3-21G | 3-21G* | ||
| Moller Plesset perturbation | MP2 | 1.660 | 1.741 | 1.737 |
| MP2=FULL | 1.660 | 1.742 | 1.737 | |
| B2PLYP | 1.659 | 1.744 | 1.738 | |
| B2PLYP=FULL | 1.659 | 1.744 | 1.738 | |
| B2PLYP=FULLultrafine | 1.659 | 1.744 | 1.738 | |
| Configuration interaction | CID | 1.752 | 1.745 | |
| CISD | 1.754 | 1.746 | ||
| STO-3G | 3-21G | 3-21G* | ||
| Quadratic configuration interaction | QCISD | 1.760 | 1.753 | |
| Coupled Cluster | CCD | 1.758 | 1.750 | |
| STO-3G | 3-21G | 3-21G* |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.696 | 1.692 | 1.698 | 1.697 | 1.700 | 1.697 | |||
| density functional | LSDA | 1.715 | ||||||||
| BLYP | 1.733 | 1.730 | ||||||||
| B1B95 | 1.708 | 1.704 | ||||||||
| B3LYP | 1.715 | 1.716 | 1.720 | 1.717 | 1.717 | 1.714 | ||||
| B3LYPultrafine | 1.717 | 1.714 | ||||||||
| B3PW91 | 1.713 | 1.709 | ||||||||
| mPW1PW91 | 1.709 | 1.706 | ||||||||
| M06-2X | 1.711 | 1.707 | ||||||||
| PBEPBE | 1.728 | 1.724 | ||||||||
| PBEPBEultrafine | 1.728 | 1.724 | ||||||||
| PBE1PBE | 1.711 | 1.708 | ||||||||
| HSEh1PBE | 1.713 | 1.710 | ||||||||
| TPSSh | 1.713 | 1.710 | ||||||||
| wB97X-D | 1.711 | 1.711 | 1.714 | 1.710 | 1.708 | 1.706 | ||||
| B97D3 | 1.725 | 1.722 | ||||||||
| Moller Plesset perturbation | MP2 | 1.715 | 1.711 | 1.715 | 1.715 | 1.691 | 1.683 | |||
| MP2=FULL | 1.687 | 1.676 | ||||||||
| MP3 | 1.697 | |||||||||
| MP3=FULL | 1.693 | |||||||||
| MP4 | 1.700 | |||||||||
| MP4=FULL | 1.696 | |||||||||
| B2PLYP | 1.706 | 1.701 | ||||||||
| B2PLYP=FULL | 1.705 | 1.699 | ||||||||
| B2PLYP=FULLultrafine | 1.705 | 1.699 | ||||||||
| Configuration interaction | CID | 1.695 | 1.685 | |||||||
| CISD | 1.696 | 1.686 | ||||||||
| Quadratic configuration interaction | QCISD | 1.701 | 1.694 | |||||||
| QCISD(T) | 1.704 | 1.697 | ||||||||
| QCISD(T)=FULL | 1.699 | 1.690 | ||||||||
| Coupled Cluster | CCD | 1.700 | 1.692 | |||||||
| CCSD | 1.701 | 1.694 | ||||||||
| CCSD=FULL | 1.697 | 1.688 | ||||||||
| CCSD(T) | 1.704 | 1.697 | ||||||||
| CCSD(T)=FULL | 1.699 | 1.690 |