| |
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 2.667 Å
| Display Options |
|---|
| semi-empirical | PM6 | 2.750 |
|---|---|---|
| composite | G2 | 2.771 |
| G3B3 | 2.675 | |
| G4 | 2.676 |
| 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 | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 2.829 | 2.787 | 2.845 | 2.771 | 2.771 | 2.787 | 2.754 | 2.754 | 2.743 | 2.746 | 2.831 | |||
| density functional | LSDA | 2.631 | 2.731 | 2.681 | 2.758 | 2.667 | 2.667 | 2.683 | 2.613 | 2.613 | 2.622 | ||||
| BLYP | 2.813 | 2.759 | 2.836 | 2.753 | 2.748 | 2.769 | 2.705 | 2.705 | 2.707 | ||||||
| B1B95 | 2.717 | ||||||||||||||
| B3LYP | 2.795 | 2.746 | 2.817 | 2.732 | 2.732 | 2.751 | 2.696 | 2.696 | 2.694 | 2.807 | |||||
| B3LYPultrafine | 2.730 | ||||||||||||||
| B3PW91 | 2.790 | 2.744 | 2.810 | 2.724 | 2.724 | 2.740 | 2.684 | 2.684 | 2.685 | ||||||
| mPW1PW91 | 2.783 | 2.738 | 2.719 | 2.719 | 2.735 | 2.680 | 2.680 | 2.680 | |||||||
| M06-2X | 2.719 | 2.705 | 2.682 | ||||||||||||
| PBEPBE | 2.793 | 2.742 | 2.816 | 2.727 | 2.727 | 2.745 | 2.678 | 2.678 | 2.685 | ||||||
| PBEPBEultrafine | 2.726 | ||||||||||||||
| PBE1PBE | 2.716 | ||||||||||||||
| HSEh1PBE | 2.716 | 2.732 | |||||||||||||
| TPSSh | 2.731 | 2.745 | 2.688 | ||||||||||||
| wB97X-D | 2.758 | 2.737 | 2.754 | 2.702 | 2.809 | 2.754 | |||||||||
| B97D3 | 2.810 | 2.753 | 2.768 | 2.706 | 2.697 | 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 | ||
| Moller Plesset perturbation | MP2 | 2.874 | 2.876 | 2.862 | 2.750 | 2.741 | 2.762 | 2.700 | 2.698 | 2.691 | 2.892 | ||||
| MP2=FULL | 2.844 | 2.783 | 2.861 | 2.750 | 2.741 | 2.761 | 2.695 | 2.695 | 2.689 | ||||||
| MP3 | 2.741 | 2.751 | |||||||||||||
| MP3=FULL | 2.751 | 2.768 | |||||||||||||
| MP4 | 2.882 | 2.742 | |||||||||||||
| B2PLYP | 2.731 | ||||||||||||||
| Configuration interaction | CID | 2.877 | 2.883 | 2.861 | 2.744 | 2.710 | |||||||||
| CISD | 2.879 | 2.884 | 2.862 | 2.744 | 2.710 | ||||||||||
| 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 | ||
| Quadratic configuration interaction | QCISD | 2.882 | 2.890 | 2.865 | 2.743 | 2.743 | 2.763 | 2.706 | |||||||
| QCISD(T) | 2.743 | ||||||||||||||
| Coupled Cluster | CCD | 2.880 | 2.889 | 2.863 | 2.752 | 2.743 | 2.762 | 2.705 | |||||||
| CCSD | 2.743 | ||||||||||||||
| CCSD(T) | 2.743 | ||||||||||||||
| CCSD(T)=FULL | 2.743 | ||||||||||||||
| 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 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 2.885 | 2.891 | 2.813 | 2.812 | 2.756 | ||||
| density functional | B1B95 | 2.882 | ||||||||
| B3LYP | 2.884 | 2.886 | 2.790 | 2.790 | 2.705 | |||||
| PBEPBE | 2.690 | |||||||||
| Moller Plesset perturbation | MP2 | 2.896 | 2.903 | 2.821 | 2.821 | 2.825 |