Table 8. Relative Energies (eV) in Multistate Energy Decomposition Analysis of Singlet States of Pentacene Excimer and Pentacene Dimer in a Fishbone Configuration^a.

	excimer				fishbone
energy	La–	La+	Lb–	Lb+	La–	La+	Lb–	Lb+
hν̅oK	2.10	2.10	3.14	3.14	2.21	2.21	3.24	3.24
ΔErefK	1.89	1.89	3.04	3.04	2.32	2.31	3.25	3.25
ΔELint	0.07	0.07	0.07	0.07	–0.33	–0.33	–0.33	–0.33
ΔEExK	1.33	2.46	2.70	3.38	2.30	2.35	3.25	3.26
ΔΔEResK	–0.56	0.57	–0.34	+0.34	–0.02	0.04	0.00	0.01
ΔΔESEK	–0.84	(−0.10) 0.07	–0.22	0.35	–0.09	–0.05 (0.21)	0.00	0.00
ΔΔEOCDK	0.32	–0.19	–0.21	–0.51	–0.17	–0.05	0.05	0.07
ΔELCTS0	–0.13	–0.13	–0.13	–0.13	–0.14	–0.14	–0.14	–0.14
ΔELbS0	–0.05	–0.05	–0.05	–0.05	–0.47	–0.47	–0.47	–0.47
ΔEbK	–1.22	(0.14)	–0.80	0.15	–0.50	–0.29	–0.27	–0.24

^aCharge transfer (CT) states are shown in parentheses. Definition of energy terms can be found in Scheme 1. The M06-2X density functional is used along with the cc-pVDZ basis set.