Geometry Comparison
SeO- (selenium monoxide anion)
distance is atom 1 (Se) to atom 2 (O)
No experimental bond length available. Calculated bond lengths are shown.
Calculated bond length in Å
Methods with predefined basis sets
| semi-empirical |
AM1 |
2.763 |
| PM3 |
1.700 |
| PM6 |
1.702 |
| composite |
G2 |
1.786 |
| CBS-Q |
1.807 |
Calculated bond length in Å
Methods with standard basis sets
|
|
STO-3G |
3-21G |
3-21G* |
6-31G |
6-31G* |
6-31G** |
6-31+G** |
6-311G* |
6-311G** |
6-31G(2df,p) |
TZVP |
cc-pVDZ |
cc-pVTZ |
cc-pVQZ |
aug-cc-pVDZ |
aug-cc-pVTZ |
aug-cc-pVQZ |
| hartree fock |
HF |
1.839 |
1.862 |
1.845 |
1.903 |
1.786 |
1.786 |
1.747 |
1.803 |
1.803 |
1.719 |
1.773 |
1.818 |
1.752 |
1.736 |
1.776 |
1.729 |
1.723 |
| ROHF |
|
|
|
|
1.801 |
|
|
|
|
|
|
|
|
|
|
|
|
| density functional |
LSDA |
1.835 |
1.781 |
1.781 |
1.836 |
1.749 |
1.749 |
1.725 |
|
|
1.712 |
|
1.765 |
1.729 |
1.721 |
1.744 |
1.718 |
|
| SVWN |
|
1.812 |
|
|
|
|
1.725 |
|
|
|
|
|
|
|
|
|
|
| BLYP |
1.870 |
1.862 |
1.831 |
1.889 |
1.799 |
1.799 |
1.771 |
1.810 |
1.810 |
1.757 |
|
1.819 |
1.779 |
|
|
|
|
| B1B95 |
1.829 |
1.785 |
1.785 |
1.834 |
1.745 |
1.745 |
1.723 |
1.753 |
1.753 |
1.710 |
|
1.764 |
1.725 |
1.719 |
1.741 |
1.715 |
1.712 |
| B3LYP |
1.844 |
1.833 |
1.805 |
1.855 |
1.767 |
1.767 |
1.742 |
1.775 |
1.775 |
1.728 |
1.762 |
1.786 |
1.746 |
1.739 |
1.762 |
1.735 |
1.731 |
| B3LYPultrafine |
|
|
|
|
1.768 |
|
|
|
|
|
|
|
|
|
|
|
|
| B3PW91 |
1.840 |
1.825 |
1.795 |
1.844 |
1.755 |
1.755 |
1.731 |
1.762 |
1.762 |
1.718 |
|
1.773 |
1.734 |
|
|
|
|
| mPW1PW91 |
1.834 |
1.820 |
1.789 |
1.838 |
1.748 |
1.748 |
1.726 |
1.755 |
1.755 |
1.712 |
|
1.767 |
1.728 |
|
|
|
|
| M06-2X |
|
|
|
|
1.742 |
|
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
1.860 |
1.847 |
1.814 |
1.870 |
1.779 |
1.779 |
1.752 |
1.788 |
1.788 |
1.740 |
|
1.797 |
1.758 |
1.751 |
|
|
1.742 |
| HSEh1PBE |
|
|
|
|
1.750 |
|
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
1.839 |
1.836 |
1.792 |
1.847 |
1.684 |
1.684 |
1.658 |
1.688 |
1.688 |
1.650 |
1.663 |
1.709 |
1.649 |
|
1.665 |
1.646 |
|
| MP2FU |
1.839 |
1.835 |
1.791 |
1.844 |
1.682 |
1.682 |
1.657 |
1.688 |
1.688 |
1.646 |
|
1.708 |
1.646 |
|
|
|
|
| MP3 |
|
|
|
|
1.720 |
|
|
|
|
|
|
|
|
|
|
|
|
| MP4 |
|
1.841 |
|
|
1.723 |
|
|
|
1.726 |
|
|
|
1.678 |
|
|
|
|
| B2PLYP |
|
|
|
|
1.758 |
|
1.739 |
|
|
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
1.846 |
1.817 |
1.867 |
1.723 |
|
|
1.735 |
|
|
|
|
|
|
|
|
|
| CISD |
|
1.850 |
1.818 |
1.869 |
1.738 |
|
|
1.744 |
|
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
1.866 |
1.834 |
1.893 |
1.782 |
1.782 |
1.757 |
1.788 |
1.788 |
1.728 |
|
1.799 |
1.740 |
|
|
|
|
| QCISD(T) |
|
|
|
|
1.773 |
|
|
|
|
|
|
1.791 |
1.732 |
|
1.762 |
1.723 |
|
| Coupled Cluster |
CCD |
|
1.846 |
1.816 |
1.865 |
1.719 |
1.719 |
1.680 |
1.731 |
1.731 |
1.665 |
|
1.754 |
1.672 |
|
1.689 |
1.661 |
|
| CCSD |
|
|
|
|
1.770 |
|
|
|
|
|
|
|
|
|
|
|
|
| CCSD(T) |
|
|
|
|
|
|
|
|
|
|
|
1.792 |
1.734 |
|
1.767 |
1.725 |
|
| CCSD(T)=FULL |
|
|
|
|
1.771 |
|
|
|
|
|
|
|
|
|
|
|
|
Calculated bond length in Å
Methods with effective core potentials (select basis sets)
|
|
CEP-31G |
CEP-31G* |
CEP-121G |
CEP-121G* |
LANL2DZ |
SDD |
| hartree fock |
HF |
1.925 |
|
1.924 |
|
1.944 |
1.921 |
| density functional |
B3LYP |
1.864 |
|
1.863 |
|
1.874 |
1.864 |
| Moller Plesset perturbation |
MP2FC |
1.850 |
|
1.846 |
|
1.862 |
1.855 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
