Geometry Comparison
LiOH (lithium hydroxide)
distance is atom 1 (O) to atom 2 (Li)
Experimental bond length is 1.582 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 |
PM3 |
1.884 |
| PM6 |
1.628 |
| composite |
G2 |
1.592 |
| G3 |
1.592 |
| G3B3 |
1.585 |
| CBS-Q |
1.592 |
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 |
cc-pVDZ |
cc-pVTZ |
cc-pVQZ |
aug-cc-pVDZ |
aug-cc-pVTZ |
aug-cc-pVQZ |
| hartree fock |
HF |
1.432 |
1.537 |
1.537 |
1.585 |
1.592 |
1.590 |
1.599 |
1.572 |
1.572 |
1.587 |
1.580 |
1.592 |
1.592 |
|
1.573 |
|
1.578 |
1.576 |
| density functional |
LSDA |
1.451 |
1.528 |
1.528 |
1.567 |
1.575 |
1.574 |
1.591 |
1.558 |
1.559 |
1.572 |
|
|
1.576 |
1.564 |
|
1.585 |
|
|
| SVWN |
|
1.528 |
|
|
1.575 |
|
1.591 |
|
|
|
|
|
|
|
|
|
|
|
| BLYP |
1.466 |
1.547 |
1.548 |
1.584 |
1.592 |
1.592 |
1.613 |
1.579 |
1.580 |
1.588 |
|
|
|
|
|
1.606 |
|
|
| B1B95 |
1.454 |
1.539 |
1.539 |
1.581 |
1.587 |
1.587 |
dnf |
1.573 |
1.575 |
1.585 |
|
|
1.590 |
1.578 |
|
1.597 |
|
|
| B3LYP |
1.454 |
1.537 |
1.537 |
1.576 |
1.585 |
1.584 |
1.602 |
1.570 |
|
1.581 |
1.583 |
1.592 |
1.585 |
|
1.574 |
|
1.581 |
1.577 |
| B3LYPultrafine |
|
|
|
|
1.585 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| B3PW91 |
|
1.541 |
1.541 |
1.582 |
1.590 |
1.589 |
1.605 |
1.574 |
|
1.586 |
|
|
|
|
|
1.598 |
|
|
| mPW1PW91 |
|
1.538 |
|
1.579 |
1.587 |
1.586 |
1.602 |
1.570 |
1.572 |
1.583 |
|
|
|
|
|
1.596 |
|
|
| M06-2X |
|
|
|
|
1.584 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
|
1.547 |
|
|
1.593 |
1.593 |
1.612 |
1.579 |
1.580 |
1.588 |
1.590 |
|
1.594 |
1.584 |
|
|
|
|
| PBEPBEultrafine |
|
|
|
|
1.593 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| HSEh1PBE |
|
|
|
|
1.587 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
|
1.542 |
1.542 |
1.592 |
1.599 |
1.598 |
1.621 |
1.575 |
1.580 |
1.598 |
|
1.605 |
1.600 |
|
|
1.621 |
1.604 |
|
| MP2FU |
|
1.541 |
|
|
1.594 |
1.593 |
1.597 |
1.571 |
|
|
|
|
|
|
|
1.599 |
|
|
| MP3 |
|
|
|
|
1.594 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| MP4 |
|
|
|
|
1.602 |
|
|
1.577 |
|
|
|
|
|
1.591 |
|
|
|
|
| B2PLYP |
|
|
|
|
1.589 |
|
1.607 |
|
|
|
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
|
|
|
1.595 |
|
|
1.571 |
|
|
|
|
|
|
|
|
|
|
| CISD |
|
|
|
|
1.596 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
1.546 |
|
|
1.600 |
|
1.618 |
1.575 |
1.579 |
|
|
|
1.601 |
1.589 |
|
|
|
|
| QCISD(T) |
|
|
|
|
1.600 |
|
|
1.575 |
|
|
|
|
|
|
|
|
|
|
| Coupled Cluster |
CCD |
|
|
|
|
1.596 |
|
|
1.572 |
|
|
|
|
1.598 |
|
|
|
|
|
| CCSD |
|
|
|
|
1.598 |
|
|
1.574 |
|
|
|
|
|
|
|
|
|
|
| CCSD(T) |
|
|
|
|
1.599 |
1.598 |
|
1.575 |
|
|
|
|
1.602 |
1.588 |
|
1.618 |
1.600 |
|
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 |
1.651 |
1.645 |
1.538 |
1.544 |
1.600 |
1.588 |
| density functional |
B1B95 |
1.641 |
1.640 |
|
|
|
|
| B3LYP |
1.644 |
1.644 |
1.549 |
1.558 |
1.590 |
1.586 |
| Moller Plesset perturbation |
MP2FC |
1.656 |
1.650 |
1.552 |
1.556 |
1.608 |
1.600 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
