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 -
Table 1: Optimized geometrical parameters for Indium oxide computed at HF and DFT [CAM-B3LYP, B3LYP and B3PW91] methods with 3-21G(d,p) basis sets