Geometry Comparison
LiOH (lithium hydroxide)
distance is atom 1 (O) to atom 3 (H)
Experimental bond length is 0.969 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 |
0.941 |
| PM6 |
0.845 |
| composite |
G2 |
0.938 |
| G3 |
0.938 |
| G3B3 |
0.959 |
| CBS-Q |
0.933 |
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 |
0.971 |
0.955 |
0.955 |
0.941 |
0.938 |
0.934 |
0.935 |
0.931 |
0.932 |
0.931 |
0.930 |
0.932 |
0.939 |
|
0.930 |
|
0.931 |
0.930 |
| density functional |
LSDA |
1.007 |
0.984 |
0.984 |
0.969 |
0.965 |
0.962 |
0.963 |
0.960 |
0.959 |
0.958 |
|
|
0.966 |
0.959 |
|
0.962 |
|
|
| SVWN |
|
0.984 |
|
|
0.965 |
|
0.963 |
|
|
|
|
|
|
|
|
|
|
|
| BLYP |
1.017 |
0.990 |
0.990 |
0.973 |
2.561 |
0.965 |
0.965 |
0.964 |
0.962 |
0.961 |
|
|
|
|
|
0.964 |
|
|
| B1B95 |
0.999 |
0.973 |
0.973 |
0.959 |
0.954 |
0.951 |
dnf |
0.950 |
0.949 |
0.948 |
|
|
0.956 |
0.947 |
|
0.949 |
|
|
| B3LYP |
1.003 |
0.978 |
0.978 |
0.962 |
0.959 |
0.955 |
0.955 |
0.953 |
|
0.951 |
0.950 |
0.952 |
0.959 |
|
0.950 |
|
0.951 |
0.950 |
| B3LYPultrafine |
|
|
|
|
0.959 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| B3PW91 |
|
0.974 |
0.974 |
0.960 |
0.956 |
0.953 |
0.953 |
0.951 |
|
0.949 |
|
|
|
|
|
0.952 |
|
|
| mPW1PW91 |
|
0.972 |
|
0.957 |
0.954 |
0.951 |
0.951 |
0.949 |
0.948 |
0.947 |
|
|
|
|
|
0.950 |
|
|
| M06-2X |
|
|
|
|
0.955 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
|
0.987 |
|
|
0.966 |
0.962 |
0.962 |
0.961 |
0.960 |
0.959 |
0.958 |
|
0.967 |
0.959 |
|
|
|
|
| PBEPBEultrafine |
|
|
|
|
0.966 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| HSEh1PBE |
|
|
|
|
0.955 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
|
0.976 |
0.976 |
0.964 |
0.960 |
0.953 |
0.956 |
0.950 |
0.950 |
0.950 |
|
0.952 |
0.958 |
|
|
0.956 |
0.953 |
|
| MP2FU |
|
0.976 |
|
|
0.960 |
0.953 |
0.956 |
0.950 |
|
|
|
|
|
|
|
0.956 |
|
|
| MP3 |
|
|
|
|
0.956 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| MP4 |
|
|
|
|
2.564 |
|
|
0.952 |
|
|
|
|
|
0.952 |
|
|
|
|
| B2PLYP |
|
|
|
|
0.958 |
|
0.954 |
|
|
|
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
|
|
|
0.955 |
|
|
0.945 |
|
|
|
|
|
|
|
|
|
|
| CISD |
|
|
|
|
0.956 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
0.979 |
|
|
0.960 |
|
0.953 |
0.950 |
0.949 |
|
|
|
0.957 |
0.948 |
|
|
|
|
| QCISD(T) |
|
|
|
|
0.962 |
|
|
0.951 |
|
|
|
|
|
|
|
|
|
|
| Coupled Cluster |
CCD |
|
|
|
|
0.958 |
|
|
0.948 |
|
|
|
|
0.955 |
|
|
|
|
|
| CCSD |
|
|
|
|
2.558 |
|
|
0.949 |
|
|
|
|
|
|
|
|
|
|
| CCSD(T) |
|
|
|
|
0.962 |
0.953 |
|
0.951 |
|
|
|
|
0.958 |
0.950 |
|
0.956 |
0.952 |
|
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 |
0.946 |
0.942 |
0.942 |
0.939 |
0.943 |
0.943 |
| density functional |
B1B95 |
0.965 |
0.959 |
|
|
|
|
| B3LYP |
0.970 |
0.964 |
0.965 |
0.959 |
0.965 |
0.966 |
| Moller Plesset perturbation |
MP2FC |
0.975 |
0.967 |
0.969 |
0.962 |
0.970 |
0.970 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
