Geometry Comparison
CaF (Calcuium monofluoride)
distance is atom 1 (Ca) to atom 2 (F)
Experimental bond length is 1.967 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 |
1.965 |
| composite |
G2 |
2.032 |
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 |
3.986 |
2.052 |
2.019 |
2.090 |
2.032 |
2.032 |
2.072 |
1.992 |
1.992 |
2.003 |
2.119 |
| density functional |
LSDA |
2.173 |
2.079 |
2.014 |
2.100 |
2.009 |
2.009 |
2.057 |
1.912 |
1.912 |
1.962 |
|
| SVWN |
|
2.079 |
|
|
2.009 |
|
2.057 |
|
|
|
|
| BLYP |
2.206 |
2.139 |
2.056 |
2.147 |
2.052 |
2.052 |
2.106 |
1.956 |
1.956 |
2.007 |
|
| B1B95 |
2.190 |
2.087 |
2.029 |
2.110 |
2.030 |
2.030 |
|
1.948 |
1.948 |
1.989 |
|
| B3LYP |
|
|
2.035 |
2.118 |
2.035 |
2.035 |
2.087 |
1.954 |
1.954 |
1.995 |
2.142 |
| B3PW91 |
2.197 |
2.090 |
2.032 |
2.112 |
2.032 |
2.032 |
2.080 |
1.949 |
1.949 |
1.990 |
|
| mPW1PW91 |
2.196 |
2.081 |
2.026 |
2.105 |
2.029 |
2.029 |
2.076 |
1.949 |
1.949 |
1.987 |
|
| M06-2X |
|
|
|
|
2.031 |
|
|
|
|
|
|
| PBEPBE |
2.200 |
2.124 |
2.047 |
2.137 |
2.044 |
2.044 |
2.095 |
1.945 |
1.945 |
1.997 |
|
| HSEh1PBE |
|
|
|
|
2.029 |
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
4.070 |
2.213 |
|
2.117 |
2.044 |
2.044 |
2.102 |
1.983 |
1.983 |
1.996 |
2.477 |
| MP2FU |
4.066 |
2.083 |
2.038 |
2.117 |
2.044 |
2.044 |
2.101 |
1.982 |
1.982 |
1.995 |
|
| MP4 |
4.115 |
2.230 |
|
|
2.046 |
|
|
|
1.983 |
1.998 |
|
| B2PLYP |
|
|
|
|
2.037 |
|
2.090 |
|
|
|
|
| Configuration interaction |
CID |
|
2.195 |
|
|
2.039 |
|
|
|
1.985 |
1.992 |
|
| CISD |
|
2.202 |
|
|
2.040 |
|
|
|
1.985 |
1.993 |
|
| Quadratic configuration interaction |
QCISD |
2.325 |
2.219 |
|
2.117 |
2.044 |
2.044 |
2.097 |
1.987 |
1.987 |
1.995 |
|
| QCISD(T) |
|
2.222 |
|
2.117 |
2.044 |
|
2.098 |
1.985 |
1.985 |
1.995 |
|
| Coupled Cluster |
CCD |
4.079 |
2.203 |
|
2.111 |
2.041 |
2.041 |
2.092 |
1.986 |
1.986 |
1.993 |
|
| CCSD(T) |
|
2.219 |
|
2.116 |
2.043 |
|
2.043 |
1.985 |
1.985 |
1.995 |
|
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 |
1.943 |
|
1.949 |
|
2.102 |
2.012 |
| density functional |
B3LYP |
1.942 |
|
1.953 |
|
2.114 |
1.961 |
| Moller Plesset perturbation |
MP2FC |
1.975 |
|
1.983 |
|
2.127 |
2.021 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
