λ (nm) E (eV) ( f ) Major contribution Assignment Region Bands

Gas

 

1415.2

0.876

0.003 H®L (95%) n→ σ* IR-Visible B-band
1211.3 1.023 0.00 H®L (90%) n→ σ*
1193.3 1.038 0.001 H®L (88%) n→ σ*

DMSO

 

1149.1 1.078 0.004 H®L (94%) n→ σ* IR-Visible B-band
1014.6 1.222 0.00 H®L (92%) n→ σ*
1013.2 1.223 0.004 H®L (88%) n→ σ*

Methanol

 

1151.9 1.076 0.00 H®L (94%) n→ σ* IR-Visible B-band
1016.5 1.219 0.00 H®L (92%) n→ σ*
1014.6 1.222 0.004 H®L (88%) n→ σ*
Table 7: Theoretical electronic absorption spectra of In2O3 (absorption wavelength λ (nm), excitation energies E (eV) and oscillator strengths (f) using TD-DFT/ B3LYP/3-21G (d,p) method in DMSO, Methanol and gas phase.