Geometry Comparison
CuF (Copper monofluoride)
distance is atom 1 (Cu) to atom 2 (F)
Experimental bond length is 1.745 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 |
1.659 |
| composite |
G2 |
1.727 |
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 |
|
1.611 |
1.611 |
1.754 |
1.727 |
1.727 |
1.822 |
1.809 |
1.809 |
1.722 |
1.826 |
1.833 |
| density functional |
LSDA |
1.513 |
1.564 |
1.564 |
1.649 |
1.627 |
1.627 |
1.719 |
1.704 |
1.704 |
1.619 |
|
|
| SVWN |
|
1.778 |
|
|
1.627 |
|
1.719 |
|
|
|
|
|
| BLYP |
|
1.600 |
1.600 |
1.689 |
1.667 |
1.667 |
1.775 |
1.753 |
1.753 |
1.656 |
|
|
| B1B95 |
|
|
1.595 |
1.687 |
1.666 |
1.665 |
1.769 |
1.743 |
1.743 |
1.658 |
|
|
| B3LYP |
1.531 |
1.597 |
1.597 |
1.687 |
1.666 |
1.666 |
1.772 |
1.745 |
1.745 |
1.657 |
|
1.780 |
| B3PW91 |
|
1.597 |
1.597 |
1.687 |
1.666 |
1.666 |
1.766 |
1.744 |
1.744 |
1.658 |
|
|
| mPW1PW91 |
1.538 |
1.596 |
1.596 |
1.688 |
1.666 |
1.666 |
1.767 |
1.742 |
1.742 |
1.659 |
|
|
| M06-2X |
|
|
|
|
1.686 |
|
|
|
|
|
|
|
| PBEPBE |
|
1.596 |
1.596 |
1.684 |
1.661 |
1.661 |
1.764 |
1.743 |
1.743 |
1.651 |
1.763 |
|
| PBEPBEultrafine |
|
|
|
|
1.661 |
|
|
|
|
|
|
|
| HSEh1PBE |
|
|
|
|
1.663 |
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
|
1.621 |
1.621 |
1.678 |
1.646 |
1.646 |
1.760 |
1.719 |
1.719 |
1.639 |
|
1.780 |
| MP2FU |
|
1.622 |
1.622 |
1.685 |
1.638 |
1.638 |
1.752 |
1.716 |
1.716 |
1.617 |
|
|
| MP4 |
|
1.632 |
|
|
1.647 |
|
|
|
|
|
|
|
| B2PLYP |
|
|
|
|
1.666 |
|
1.766 |
|
|
|
|
|
| Configuration interaction |
CID |
|
1.627 |
1.627 |
1.707 |
1.677 |
|
|
1.761 |
1.761 |
|
|
|
| CISD |
|
1.625 |
1.625 |
1.706 |
1.677 |
|
|
1.761 |
1.761 |
|
|
|
| Quadratic configuration interaction |
QCISD |
|
1.648 |
1.648 |
1.899 |
1.786 |
1.786 |
1.751 |
1.766 |
1.766 |
1.721 |
|
|
| QCISD(T) |
|
|
|
1.611 |
1.590 |
1.590 |
1.525 |
1.721 |
1.721 |
1.589 |
|
|
| Coupled Cluster |
CCD |
|
1.649 |
1.649 |
1.694 |
1.663 |
1.663 |
1.783 |
1.750 |
1.750 |
1.664 |
|
|
| CCSD |
|
|
|
1.713 |
1.678 |
1.678 |
1.779 |
1.755 |
1.755 |
1.672 |
|
|
| CCSD(T) |
|
|
|
1.744 |
1.683 |
1.683 |
1.778 |
1.746 |
1.746 |
1.664 |
1.775 |
|
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 |
1.832 |
|
1.832 |
|
1.841 |
1.824 |
| density functional |
B1B95 |
1.775 |
|
|
|
|
|
| B3LYP |
1.773 |
|
1.774 |
|
1.791 |
1.773 |
| Moller Plesset perturbation |
MP2FC |
1.788 |
|
1.786 |
|
1.815 |
1.781 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
