Geometry Comparison
KCl (Potassium Chloride)
distance is atom 1 (K) to atom 2 (Cl)
Experimental bond length is 2.667 Å
original data displayed. press to display differences
differences displayed. press to display original data
Calculated bond length in Å
Methods with predefined basis sets
| semi-empirical |
PM6 |
2.750 |
| composite |
G2 |
2.771 |
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) |
6-311+G(3df,2p) |
TZVP |
| 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 |
|
|
| SVWN |
|
2.731 |
|
|
2.667 |
|
2.683 |
|
|
|
|
|
| BLYP |
|
2.813 |
2.759 |
2.836 |
2.748 |
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 |
|
|
|
|
2.705 |
|
|
|
|
|
|
|
| PBEPBE |
|
2.793 |
2.742 |
2.816 |
2.727 |
2.727 |
2.745 |
2.678 |
2.678 |
2.685 |
|
|
| PBEPBEultrafine |
|
|
|
|
2.726 |
|
|
|
|
|
|
|
| HSEh1PBE |
|
|
|
|
2.716 |
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
|
2.874 |
2.876 |
2.862 |
2.741 |
2.741 |
2.762 |
2.698 |
2.698 |
2.691 |
|
2.892 |
| MP2FU |
|
2.844 |
2.783 |
2.861 |
2.741 |
2.741 |
2.761 |
2.695 |
2.695 |
2.689 |
|
|
| MP3 |
|
|
|
|
2.741 |
|
|
|
|
|
|
|
| MP4 |
|
2.882 |
|
|
2.742 |
|
|
|
|
|
|
|
| B2PLYP |
|
|
|
|
2.731 |
|
2.751 |
|
|
|
|
|
| Configuration interaction |
CID |
|
2.877 |
2.883 |
2.861 |
2.744 |
|
|
2.710 |
|
|
|
|
| CISD |
|
2.879 |
2.884 |
2.862 |
2.744 |
|
|
2.710 |
|
|
|
|
| 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 |
2.743 |
2.743 |
2.762 |
2.705 |
|
|
|
|
| CCSD |
|
|
|
|
2.743 |
|
|
|
|
|
|
|
| CCSD(T) |
|
|
|
|
2.743 |
|
|
|
|
|
|
|
| CCSD(T)=FULL |
|
|
|
|
2.743 |
|
|
|
|
|
|
|
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 |
2.885 |
|
2.891 |
|
2.813 |
2.812 |
| density functional |
B1B95 |
2.882 |
|
|
|
|
|
| B3LYP |
2.884 |
|
2.886 |
|
2.790 |
2.790 |
| Moller Plesset perturbation |
MP2FC |
2.896 |
|
2.903 |
|
2.821 |
2.821 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
