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. 2023 Nov 16;127(47):9895–9910. doi: 10.1021/acs.jpca.3c04277

Table 1. Geometric Parameter Obtained in the Ground (S₀) State^a.

	bond length (Å)		dihedral angle (°)
structures	L₁	L₂	ϕ	dipole moment (μ, D)	Δμ (D)
NBD-S₁	1.757 (1.695)	1.807 (1.780)	2.98 (27.35)	13.005 (14.779)	1.774
NBD-S₂	1.760 (1.699)	1.799 (1.776)	1.41 (27.95)	8.083 (9.191)	1.108
NBD-S₃	1.747 (1.695)	1.838 (1.821)	0.035 (0.237)	12.785 (14.905)	2.120
NBD-S₄	1.750 (1.697)	1.840 (1.823)	4.56 (3.37)	12.034 (13.805)	1.771

^a

The values in parentheses correspond to excited (S1) state.