Table 3.

Computational results for dimers composed of 9H-xanthene and either phenol or toluene.

The Second Component	Configuration Number 1 $({\mathit{E}}_{\mathbf{d}\mathbf{i}\mathbf{s}\mathbf{p}}/{\mathit{E}}_{\mathbf{e}\mathbf{l}\mathbf{s}\mathbf{t}}$)	Negative of the Predicted ΔE/kJ/mol
		CCSD(T)/CBS	DLPNO-CCSD(T)/CBS	B3LYP-D3/def2-QZVPPD	B2PLYP-D3(BJ)/def2-QZVPPD	ωB97X-3c/vDZP
phenol	1 (2.130)	34.255	34.116	33.820	35.000	33.437
	2 (2.353)	32.675	32.400	33.042	33.813	32.334
	3 (2.716)	30.297	29.609	29.651	32.378	29.346
	4 (3.022)	29.490	28.755	29.202	31.328	28.228
	5 (2.712)	30.165	29.577	29.583	32.145	28.640
	6 (2.170)	31.082	30.847	31.134	32.378	30.430
	7 (2.604)	30.011	29.607	30.243	32.052	29.353
	8 (2.243)	28.723	29.072	28.041	29.800	28.760
toluene	1 (1.990)	40.409	39.326	40.725	42.072	39.239
	2 (1.753)	41.809	40.974	42.160	42.907	40.688
	3 (2.490)	36.918	36.127	36.066	38.767	36.252
	4 (1.826)	41.524	40.965	41.535	42.002	40.589
	5 (2.339)	37.057	36.159	37.396	39.216	35.400
	6 (2.660)	34.524	33.512	33.756	36.437	33.696
	7 (2.814)	33.811	33.152	33.571	35.475	32.745
	8 (2.755)	32.919	32.363	32.095	34.815	31.712
	9 (2.771)	33.081	32.438	32.200	34.821	32.545
	10 (2.235)	34.021	33.697	33.549	34.681	33.120
	11 (1.940)	34.470	34.429	34.684	35.013	34.288

¹ Numbered consecutively as in reference [46].