Isolation, Identification, Molecular and Electronic Structure, Vibrational Spectroscopic Investigation, and Anti-HIV-1 Activity of Karanjin Using Density Functional Theory

Table 4

Calculated parameters using TDDFT//B3LYP/LANL2DZ for Karanjin.

Excitation	CI coefficient	Expansion wave length (nm) calculated (Exp.)	Oscillator strength	Energy (eV)
Excited state 1
74 → 77	0.29364	293.89 (310)	0.2818	4.2188
75 → 77	0.59270
Excited state 2
73 → 78	0.38454	209.02 (274)	0.3189	5.9317
75 → 79	0.28540
76 → 81	0.35123
Excited state 3
69 → 78	0.29225	182.47	0.2131	6.7948
70 → 79	0.37746
72 → 80	0.37599