. 2021 Aug 16;17(9):5538–5555. doi: 10.1021/acs.jctc.1c00344

Table 1. Components of Interaction Energy for the C₂H₄ ··· Ar Dimer in the Ground (g.s.) and Excited States^a.

	g.s.	π → π*	π → π*
component	R = 4.00 Å	R = 3.30 Å	R = 3.60 Å
E_elst⁽¹⁾	–0.257	–2.486	–1.106
E_exch⁽¹⁾	0.723	6.054	2.719
E_ind₊⁽²⁾	–0.474	–3.987	–1.551
∑_Jε_ind^I→J	0.000	0.000	0.000
E_exch–ind⁽²⁾	0.457	4.434	1.813
E_disp₊⁽²⁾	–1.026	–4.561	–2.783
∑_Jε_disp^I→J	0.000	–1.087	–0.744
E_exch–disp⁽²⁾	0.090	0.844	0.421

E_int^SAPT*	–0.487	0.298	–0.487
E_int^SAPT	–0.487	–0.789	–1.231

E_int^SAPT and E_int are the total interaction energies with and without, respectively, the inclusion of contributions from the negative-energy transitions ε_disp/ind^I→J defined in eqs 37 and 41. All values in mE_h.

Table 1. Components of Interaction Energy for the C2H4 ··· Ar Dimer in the Ground (g.s.) and Excited Statesa.

Table 1. Components of Interaction Energy for the C₂H₄ ··· Ar Dimer in the Ground (g.s.) and Excited States^a.