| GeometricalParameters |
Methods |
Experimental value |
| HF/3-21G(d,p) |
CAM-B3LYP/3-21G(d,p) |
B3LYP/3-21G(d,p) |
B3PW91/3-21G(d,p) |
| Bond length(Â) |
| In1-O2 |
1.875 |
1.857 |
1.875 |
1.867 |
1.81 |
| In1-O3 |
1.905 |
1.941 |
1.967 |
1.959 |
1.85 |
| O3-In4 |
1.905 |
1.941 |
1.967 |
1.959 |
1.85 |
| In4-O5 |
1.875 |
1.857 |
1.875 |
1.867 |
1.81 |
| Bond angle(°) |
| In1-O3-In4 |
129.99 |
129.4 |
125.9 |
125.88 |
128.0 |
| O2-In1-O3-In4 |
180.0 |
180.4 |
181.6 |
181.99 |
180.0 |
| O3-In4-O5-In1 |
180.0 |
180.4 |
181.6 |
181.99 |
- |
| O2-In1-O3-In4 |
180.0 |
180.0 |
180.0 |
180.0 |
- |
| O3-In4-O5-In1 |
180.0 |
180.0 |
180.0 |
180.0 |
- |
|
