Geometry Comparison
CaOH (Calcium monohydroxide)
distance is atom 1 (Ca) to atom 2 (O)
Experimental bond length is 1.976 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 |
2.026 |
| composite |
G2 |
2.070 |
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) |
TZVP |
| hartree fock |
HF |
2.041 |
2.048 |
2.037 |
2.087 |
2.070 |
2.069 |
2.101 |
2.006 |
2.008 |
2.037 |
2.127 |
| density functional |
SVWN |
|
2.050 |
|
|
2.044 |
|
2.076 |
|
|
|
|
| BLYP |
2.090 |
2.098 |
2.058 |
2.118 |
2.084 |
2.084 |
2.120 |
1.973 |
1.975 |
2.035 |
|
| B3LYP |
|
|
2.043 |
2.096 |
2.069 |
2.068 |
2.105 |
1.971 |
1.972 |
2.025 |
2.138 |
| B3PW91 |
2.067 |
2.063 |
2.037 |
2.091 |
2.065 |
2.065 |
2.099 |
1.964 |
1.966 |
2.018 |
|
| mPW1PW91 |
2.062 |
2.057 |
2.033 |
2.086 |
2.061 |
2.061 |
2.095 |
1.963 |
1.965 |
2.016 |
|
| M06-2X |
|
|
|
|
2.062 |
|
|
|
|
|
|
| PBEPBE |
2.085 |
2.085 |
2.048 |
2.108 |
2.074 |
2.074 |
2.110 |
1.961 |
1.962 |
2.024 |
|
| HSEh1PBE |
|
|
|
|
2.060 |
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
2.052 |
2.085 |
2.074 |
2.103 |
2.075 |
2.074 |
2.119 |
1.994 |
1.998 |
2.023 |
2.177 |
| MP2FU |
2.048 |
2.069 |
2.051 |
2.103 |
2.074 |
2.074 |
2.118 |
1.994 |
1.997 |
2.022 |
|
| MP4 |
2.086 |
2.098 |
|
|
2.078 |
|
|
|
2.001 |
2.024 |
|
| B2PLYP |
|
|
|
|
2.069 |
|
2.109 |
|
|
|
|
| Configuration interaction |
CID |
|
2.077 |
|
|
2.070 |
|
|
|
2.000 |
2.021 |
|
| CISD |
|
2.082 |
|
|
2.072 |
|
|
|
2.000 |
2.021 |
|
| Quadratic configuration interaction |
QCISD |
2.078 |
2.092 |
|
2.105 |
2.075 |
2.075 |
2.114 |
2.000 |
2.003 |
2.023 |
|
| QCISD(T) |
|
2.095 |
2.081 |
2.105 |
2.076 |
|
2.116 |
1.998 |
2.001 |
|
|
| Coupled Cluster |
CCD |
2.045 |
2.079 |
|
2.099 |
2.072 |
2.071 |
2.111 |
1.998 |
2.001 |
2.021 |
|
| CCSD |
|
2.085 |
2.075 |
2.102 |
2.074 |
|
2.113 |
1.999 |
2.002 |
2.022 |
|
| CCSD(T) |
|
|
2.080 |
2.105 |
2.076 |
|
2.075 |
1.998 |
2.001 |
2.022 |
|
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 |
1.979 |
|
1.973 |
|
2.097 |
2.006 |
| density functional |
B3LYP |
1.981 |
|
1.983 |
|
2.096 |
1.961 |
| Moller Plesset perturbation |
MP2FC |
2.000 |
|
1.999 |
|
2.112 |
2.011 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
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