Geometry Comparison
HClO4 (perchloric acid)
distance is atom 1 (Cl) to atom 2 (O)
Experimental bond length is 1.641 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 |
1.629 |
Calculated bond length in Å
Methods with standard basis sets
|
|
3-21G |
6-31G* |
6-31+G** |
6-311G** |
TZVP |
| hartree fock |
HF |
|
1.600 |
|
|
1.601 |
| density functional |
SVWN |
1.680 |
1.687 |
1.641 |
|
|
| B3LYP |
|
|
|
|
1.654 |
| M06-2X |
|
1.629 |
|
|
|
| HSEh1PBE |
|
1.636 |
|
|
|
| Moller Plesset perturbation |
MP2FC |
|
|
|
|
1.646 |
| B2PLYP |
|
1.646 |
1.648 |
|
|
| Quadratic configuration interaction |
QCISD(T) |
|
1.701 |
1.713 |
1.704 |
|
| Coupled Cluster |
CCSD(T) |
|
1.698 |
1.709 |
1.700 |
|
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
