Table 3.

Vertical separation (R), adsorption energies (E_ads), and dispersion energies ( $E_{\mathit{disp}}=-E_{ab}^{\mathit{disp}}$) of adsorption complexes and CHelpG net charges (q) of adsorbed monomer parts on graphene (C₁₁₀H₃₀) at M062x/cc-pVDZ level.

Complex	R/Ǻ	Eads/kcal/mol	Edisp/kcal/mol	q/e
G110-PhH	3.230	7.96	7.63	−0.0547
G110-PhOH	3.237	8.89	7.74	−0.0516
G110-PhNH2	3.238	8.62	8.11	−0.0092
G110-PhNO2	3.196	11.01	9.88	−0.0680
G110-TCNE	3.144	13.23	12.90	−0.1337
G110-TTF	3.237	16.59	13.51	−0.0450
G110-DMPD	3.210	17.74	14.17	0.0712
G110-TCNQ	3.170	22.95	18.62	−0.2144
G110-TNF	3.193	25.97	20.45	−0.1477