Geometry Comparison
HI (Hydrogen iodide)
distance is atom 1 () to atom 2 ()
Experimental bond length is 1.609 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
Calculated bond length in Å
Methods with standard basis sets
|
|
3-21G |
3-21G* |
6-311G* |
6-311G** |
| hartree fock |
HF |
1.638 |
1.631 |
1.624 |
1.609 |
| density functional |
BLYP |
1.677 |
1.660 |
1.654 |
1.639 |
| B1B95 |
1.653 |
1.639 |
1.632 |
1.618 |
| B3LYP |
1.662 |
1.647 |
1.641 |
1.626 |
| B3PW91 |
1.657 |
1.642 |
1.637 |
1.623 |
| mPW1PW91 |
1.654 |
1.640 |
1.634 |
1.620 |
| PBEPBE |
1.671 |
1.654 |
1.649 |
1.634 |
| Moller Plesset perturbation |
MP2FC |
1.657 |
1.645 |
1.636 |
1.606 |
| MP2FU |
1.657 |
1.645 |
1.638 |
1.607 |
| Configuration interaction |
CID |
1.670 |
1.651 |
1.640 |
1.607 |
| CISD |
1.672 |
1.652 |
1.641 |
1.607 |
| Quadratic configuration interaction |
QCISD |
1.674 |
1.656 |
1.648 |
1.612 |
| QCISD(T) |
1.674 |
1.658 |
1.651 |
1.613 |
| Coupled Cluster |
CCD |
1.672 |
1.655 |
1.647 |
1.611 |
| CCSD(T) |
1.674 |
1.658 |
1.651 |
1.613 |
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 |
1.616 |
|
1.613 |
|
1.615 |
1.617 |
| density functional |
B1B95 |
1.641 |
|
1.639 |
|
1.638 |
1.641 |
| B3LYP |
1.640 |
|
1.638 |
|
1.636 |
1.639 |
| Moller Plesset perturbation |
MP2FC |
1.637 |
|
1.634 |
|
1.633 |
1.637 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
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