Geometry Comparison
HClO4 (perchloric acid)
distance is atom 1 (Cl) to atom 4 (O)
Experimental bond length is 1.404 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 |
1.426 |
Calculated bond length in Å
Methods with standard basis sets
|
|
3-21G |
6-31G* |
6-31+G** |
6-311G** |
TZVP |
| hartree fock |
HF |
|
1.416 |
|
|
1.420 |
| density functional |
SVWN |
1.494 |
1.460 |
1.441 |
|
|
| B3LYP |
|
|
|
|
1.446 |
| M06-2X |
|
1.433 |
|
|
|
| HSEh1PBE |
|
1.436 |
|
|
|
| Moller Plesset perturbation |
MP2FC |
|
|
|
|
1.440 |
| B2PLYP |
|
1.442 |
1.443 |
|
|
| Quadratic configuration interaction |
QCISD(T) |
|
1.468 |
1.471 |
1.455 |
|
| Coupled Cluster |
CCSD(T) |
|
1.465 |
1.468 |
1.452 |
|
Values that are outliers may reflect different atom numbering for
different levels of theory.
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