. Author manuscript; available in PMC: 2021 Dec 28.

Published in final edited form as: J Phys Chem B. 2020 Dec 16;124(52):11835–11842. doi: 10.1021/acs.jpcb.0c09498

Table 2.

TD-DFT Results for Lumichrome and Lumiflavin in Vacuo

compound	transition	λ (nm)	f _osc	$\| {\vec{m}}_{f i} \| (D)$	$\| Δ {\vec{μ}}_{f i} \| (D)$	ς_A (deg)
Iumichrome	S₁₀	367.00	0.0649	0.8792	1.8840	21.05
	S₃₀	321.84	0.2235	1.5344	5.3658	17.21
lumiflavin	S₁₀	412.92	0.1993	1.6484	1.7674	65.33
	S₄₀	325.27	0.1464	1.2540	4.3219	11.55