Geometry Comparison
CSe- (Carbon monoselenide anion)
distance is atom 1 (C) to atom 2 (Se)
No experimental bond length available. Calculated bond lengths are shown.
Calculated bond length in Å
Methods with predefined basis sets
| semi-empirical |
PM3 |
1.758 |
| PM6 |
1.762 |
| composite |
G2 |
1.797 |
| CBS-Q |
1.796 |
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 |
1.806 |
1.878 |
1.830 |
1.860 |
1.797 |
1.797 |
1.777 |
1.801 |
1.801 |
1.786 |
1.796 |
1.804 |
1.796 |
1.791 |
1.797 |
1.790 |
1.787 |
| ROHF |
|
|
|
|
1.798 |
|
|
|
|
|
|
|
|
|
|
|
|
| density functional |
LSDA |
1.812 |
1.822 |
1.822 |
1.851 |
1.790 |
1.790 |
1.753 |
1.789 |
1.789 |
1.773 |
|
1.799 |
1.778 |
1.771 |
1.775 |
1.761 |
|
| SVWN |
|
1.860 |
|
|
|
|
1.753 |
|
|
|
|
|
|
|
|
|
|
| BLYP |
1.842 |
1.899 |
1.862 |
1.896 |
1.834 |
1.834 |
1.793 |
1.833 |
1.833 |
1.814 |
|
1.841 |
1.822 |
|
|
|
|
| B1B95 |
1.812 |
1.826 |
1.826 |
1.856 |
1.794 |
1.794 |
1.762 |
1.796 |
1.796 |
1.780 |
|
1.802 |
1.786 |
1.780 |
1.783 |
1.773 |
1.770 |
| B3LYP |
1.823 |
1.878 |
1.840 |
1.870 |
1.809 |
1.809 |
1.777 |
1.810 |
1.810 |
1.793 |
1.799 |
1.816 |
1.800 |
1.794 |
1.798 |
1.786 |
1.783 |
| B3LYPultrafine |
|
|
|
|
1.809 |
|
|
|
|
|
|
|
|
|
|
|
|
| B3PW91 |
1.818 |
1.873 |
1.833 |
1.862 |
1.801 |
1.801 |
1.769 |
1.801 |
1.801 |
1.786 |
|
1.808 |
1.792 |
|
|
|
|
| mPW1PW91 |
1.814 |
1.869 |
1.828 |
1.857 |
1.796 |
1.796 |
1.767 |
1.797 |
1.797 |
1.782 |
|
1.804 |
1.788 |
|
|
|
|
| M06-2X |
|
|
|
|
1.796 |
|
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
1.831 |
1.889 |
1.849 |
1.880 |
1.817 |
1.817 |
1.779 |
1.818 |
1.818 |
1.801 |
|
1.825 |
1.807 |
|
|
|
|
| HSEh1PBE |
|
|
|
|
1.797 |
|
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
1.816 |
1.880 |
|
1.866 |
1.794 |
1.794 |
1.764 |
1.792 |
1.792 |
1.774 |
1.776 |
1.797 |
1.773 |
|
1.785 |
1.761 |
|
| MP2FU |
|
1.879 |
1.835 |
1.865 |
1.789 |
1.789 |
1.760 |
1.788 |
1.788 |
1.760 |
|
1.796 |
|
|
|
|
|
| MP3 |
|
|
|
|
1.797 |
|
|
|
|
|
|
|
|
|
|
|
|
| MP4 |
|
1.902 |
|
|
1.813 |
|
|
|
1.812 |
|
|
|
1.795 |
|
|
|
|
| B2PLYP |
|
|
|
|
1.807 |
|
1.775 |
|
|
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
1.881 |
1.834 |
1.868 |
1.796 |
|
|
1.795 |
|
|
|
|
|
|
|
|
|
| CISD |
|
1.893 |
1.839 |
1.879 |
1.801 |
|
|
1.800 |
|
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
1.916 |
1.854 |
1.904 |
1.816 |
1.816 |
1.786 |
1.816 |
1.816 |
1.795 |
|
1.823 |
1.797 |
|
|
|
|
| QCISD(T) |
|
|
|
|
1.821 |
|
|
|
|
|
|
1.828 |
1.803 |
|
1.814 |
1.791 |
|
| Coupled Cluster |
CCD |
|
1.884 |
1.838 |
1.871 |
1.799 |
1.799 |
1.773 |
1.799 |
1.799 |
1.781 |
|
1.804 |
1.782 |
|
1.794 |
1.772 |
|
| CCSD |
|
|
|
|
1.807 |
|
|
|
|
|
|
|
|
|
|
|
|
| CCSD(T) |
|
|
|
|
|
|
|
|
|
|
|
1.822 |
1.798 |
|
1.809 |
1.786 |
|
| CCSD(T)=FULL |
|
|
|
|
1.811 |
|
|
|
|
|
|
|
|
|
|
|
|
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 |
1.874 |
|
1.872 |
|
1.886 |
1.881 |
| density functional |
B3LYP |
1.895 |
|
1.893 |
|
1.896 |
1.893 |
| Moller Plesset perturbation |
MP2FC |
1.889 |
|
1.885 |
|
1.892 |
1.891 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
