Table 7. Computed Excitation Energies (eV) and Energy Components from Multistate Energy Decomposition Analysis (MS-EDA) for Pentacene Excimer and a Pentacene Dimer Fishbone Configuration^a.

	excimer		fishboneb
energy term	Lb	Lb	La	Lb
hν̅0K	2.10	3.14	2.21	3.24
ΔEdist	0.18	0.18	0.03	0.03
ELex[(X*•Y)K]	1.89	3.04	1.99/1.98	2.92/2.92
EEx[(X•Y)K–]	1.46	2.92	1.97	2.92
EEx[(X•Y)K+]	2.40	3.03	2.02	2.93
ESE[(X•Y)CTK–]	0.62	2.70	1.88	2.92
ESE[(X•Y)CTK+]	2.30 (CT), 2.47	3.38	1.97, 2.23 (CT)	2.93
E(XY)K–	0.94	2.49	1.71	3.07
E(XY)K+	2.11	2.87	1.92	3.10

^aAll excitation energies are given relative to that of the adiabatic ground state of isolated pentacene. The M06-2X density functional is used along with the cc-pVDZ basis set. Adapted from ref (5). Copyright 2023 American Chemical Society.

^bThe HOMO–1 → LUMO+1 configuration was not included.