Geometry Comparison
LiO- (lithium oxide anion)
distance is atom 1 (O) to atom 2 (Li)
No experimental bond length available. Calculated bond lengths are shown.
Calculated bond length in Å
Methods with predefined basis sets
| semi-empirical |
AM1 |
2.074 |
| PM3 |
1.526 |
| PM6 |
1.501 |
| composite |
G2 |
1.761 |
| G3 |
1.761 |
| G3B3 |
1.755 |
| CBS-Q |
1.768 |
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 |
1.644 |
1.718 |
1.718 |
1.783 |
1.761 |
1.761 |
1.747 |
1.744 |
1.744 |
1.751 |
1.569 |
1.765 |
1.744 |
1.737 |
1.754 |
1.736 |
1.730 |
| ROHF |
1.635 |
1.716 |
1.716 |
1.781 |
1.759 |
1.759 |
1.745 |
1.742 |
1.742 |
1.750 |
|
1.763 |
1.743 |
1.735 |
1.752 |
1.734 |
1.728 |
| density functional |
LSDA |
1.457 |
1.708 |
1.708 |
1.758 |
1.739 |
1.739 |
1.744 |
1.732 |
1.732 |
1.728 |
|
1.746 |
1.730 |
1.726 |
1.746 |
1.731 |
1.725 |
| SVWN |
|
1.601 |
|
|
1.619 |
|
1.626 |
|
|
|
|
|
|
|
|
|
|
| BLYP |
1.482 |
1.734 |
1.734 |
1.783 |
1.766 |
1.766 |
1.781 |
1.763 |
1.763 |
1.754 |
|
1.769 |
1.763 |
|
|
|
|
| B1B95 |
1.668 |
1.722 |
1.722 |
1.632 |
1.759 |
1.759 |
1.762 |
1.750 |
1.750 |
1.750 |
|
1.764 |
1.751 |
1.747 |
1.768 |
dnf |
dnf |
| B3LYP |
1.667 |
1.719 |
1.719 |
1.772 |
1.755 |
1.755 |
1.763 |
1.747 |
1.747 |
1.744 |
1.631 |
1.758 |
1.749 |
1.746 |
1.768 |
1.749 |
1.743 |
| B3LYPultrafine |
|
|
|
|
1.755 |
|
|
|
|
|
|
|
|
|
|
|
|
| B3PW91 |
1.674 |
1.726 |
1.726 |
1.781 |
1.763 |
1.763 |
1.766 |
1.754 |
1.754 |
1.753 |
|
1.767 |
1.755 |
|
|
|
|
| mPW1PW91 |
1.668 |
1.721 |
1.721 |
1.776 |
1.759 |
1.759 |
1.762 |
1.749 |
1.749 |
1.749 |
|
1.763 |
1.750 |
|
|
|
|
| M06-2X |
|
|
|
|
1.595 |
|
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
1.482 |
1.735 |
1.735 |
1.786 |
1.768 |
1.768 |
1.780 |
1.763 |
1.763 |
1.758 |
|
1.772 |
1.762 |
1.760 |
|
|
1.758 |
| HSEh1PBE |
|
|
|
|
1.618 |
|
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
1.646 |
1.727 |
1.727 |
1.797 |
1.773 |
1.773 |
1.783 |
1.754 |
1.754 |
1.763 |
1.628 |
1.776 |
1.765 |
1.764 |
1.794 |
1.772 |
1.765 |
| MP2FU |
1.646 |
1.727 |
1.727 |
1.797 |
1.769 |
1.769 |
1.757 |
1.750 |
1.750 |
1.759 |
|
1.775 |
1.754 |
1.747 |
|
1.750 |
1.740 |
| ROMP2 |
1.646 |
1.727 |
1.727 |
dnf |
1.773 |
1.773 |
1.783 |
1.755 |
1.755 |
1.763 |
|
1.776 |
1.765 |
1.764 |
1.794 |
1.772 |
1.764 |
| MP3 |
|
|
|
|
1.771 |
|
|
|
|
|
|
|
|
|
|
|
|
| MP4 |
|
1.732 |
|
|
1.774 |
|
|
|
1.756 |
|
|
|
|
|
|
|
|
| B2PLYP |
|
|
|
|
1.678 |
|
1.690 |
|
|
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
1.725 |
1.725 |
1.796 |
1.770 |
|
|
1.748 |
|
|
|
|
|
|
|
|
|
| CISD |
|
1.728 |
1.728 |
1.797 |
1.771 |
|
|
1.750 |
|
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
1.732 |
1.732 |
1.801 |
1.775 |
1.775 |
1.782 |
1.754 |
1.754 |
1.762 |
|
1.778 |
1.762 |
|
|
|
|
| QCISD(T) |
|
|
|
|
1.775 |
|
|
|
|
|
|
1.779 |
1.764 |
|
1.797 |
1.772 |
|
| Coupled Cluster |
CCD |
|
1.725 |
1.725 |
1.797 |
1.771 |
1.771 |
1.777 |
1.750 |
1.750 |
1.760 |
|
1.774 |
1.759 |
|
1.787 |
1.762 |
|
| CCSD |
|
|
|
|
1.773 |
|
|
|
|
|
|
|
|
|
|
|
|
| CCSD(T) |
|
|
|
|
1.775 |
|
|
|
|
|
|
1.778 |
1.763 |
1.762 |
1.796 |
1.771 |
1.762 |
| CCSD(T)=FULL |
|
|
|
|
1.699 |
|
|
|
|
|
|
|
1.751 |
1.745 |
|
|
1.736 |
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 |
1.906 |
1.851 |
1.728 |
1.713 |
1.809 |
1.801 |
| density functional |
B3LYP |
1.881 |
1.838 |
1.750 |
1.735 |
1.799 |
1.798 |
| Moller Plesset perturbation |
MP2FC |
1.915 |
1.867 |
1.756 |
1.734 |
1.832 |
1.824 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
