Geometry Comparison
CuCl (Copper monochloride)
distance is atom 1 (Cu) to atom 2 (Cl)
Experimental bond length is 2.051 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 |
2.057 |
| composite |
G2 |
2.110 |
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 |
| hartree fock |
HF |
|
2.089 |
1.960 |
2.173 |
2.110 |
2.110 |
2.175 |
2.183 |
2.183 |
2.075 |
2.177 |
2.189 |
| density functional |
LSDA |
2.024 |
2.327 |
2.262 |
2.011 |
1.946 |
1.946 |
2.020 |
2.007 |
2.007 |
1.902 |
|
|
| SVWN |
|
2.327 |
|
|
1.946 |
|
2.020 |
|
|
|
|
|
| BLYP |
|
|
2.325 |
2.076 |
2.011 |
2.011 |
2.095 |
2.082 |
2.082 |
1.960 |
|
|
| B1B95 |
|
|
1.899 |
2.060 |
1.999 |
1.998 |
|
2.066 |
2.066 |
1.956 |
|
|
| B3LYP |
1.921 |
2.043 |
1.913 |
2.071 |
2.009 |
2.009 |
2.094 |
2.078 |
2.078 |
1.966 |
|
2.107 |
| B3PW91 |
|
2.039 |
1.903 |
2.065 |
2.002 |
2.002 |
2.079 |
2.067 |
2.067 |
1.959 |
|
|
| mPW1PW91 |
1.661 |
2.039 |
1.903 |
2.065 |
2.002 |
2.002 |
2.079 |
2.067 |
2.067 |
1.961 |
|
|
| M06-2X |
|
|
|
|
2.043 |
|
|
|
|
|
|
|
| PBEPBE |
|
2.371 |
2.314 |
2.061 |
1.994 |
1.994 |
2.070 |
2.059 |
2.059 |
1.944 |
2.064 |
|
| PBEPBEultrafine |
|
|
|
|
1.993 |
|
|
|
|
|
|
|
| HSEh1PBE |
|
|
|
|
1.998 |
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
|
2.092 |
1.941 |
2.088 |
1.985 |
1.985 |
2.056 |
2.059 |
2.059 |
1.954 |
|
2.099 |
| MP2FU |
|
2.097 |
1.943 |
2.092 |
1.983 |
1.983 |
2.053 |
2.053 |
2.053 |
1.938 |
|
|
| MP4 |
|
2.125 |
|
|
1.981 |
|
|
|
|
|
|
|
| B2PLYP |
|
|
|
|
2.003 |
|
2.079 |
|
|
|
|
|
| Configuration interaction |
CID |
|
2.125 |
1.966 |
2.124 |
2.032 |
|
|
2.112 |
2.112 |
|
|
|
| CISD |
|
2.131 |
1.968 |
2.116 |
2.028 |
|
|
2.110 |
2.110 |
|
|
|
| Quadratic configuration interaction |
QCISD |
|
2.180 |
2.033 |
2.327 |
2.183 |
2.183 |
|
2.098 |
2.098 |
2.033 |
|
|
| QCISD(T) |
|
|
|
1.902 |
1.863 |
1.863 |
2.035 |
2.079 |
2.079 |
1.892 |
|
|
| Coupled Cluster |
CCD |
|
2.169 |
2.014 |
2.117 |
2.018 |
2.018 |
2.091 |
2.100 |
2.100 |
1.995 |
|
|
| CCSD |
|
|
|
2.118 |
2.022 |
2.022 |
2.088 |
2.098 |
2.098 |
1.995 |
|
|
| CCSD(T) |
|
|
|
2.118 |
2.014 |
2.014 |
2.082 |
2.092 |
2.092 |
1.983 |
|
|
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 |
2.203 |
|
2.203 |
|
2.208 |
2.183 |
| density functional |
B1B95 |
2.131 |
|
|
|
|
|
| B3LYP |
2.139 |
|
2.138 |
|
2.153 |
2.122 |
| Moller Plesset perturbation |
MP2FC |
2.132 |
|
2.131 |
|
2.172 |
2.111 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
