Table 2. Calculated Data for the Optimized Structures of the κC–X···H₃CNMe₃ and 3κH–X···Me₃NCMe (X = F, Cl, Br, I, Au) Ion Pairs Optimized at the M062X/def2-TZVP Level of Theory: BSSE-Corrected Binding Energies (kcal/mol), Contact Distances (Å) and Angles, van der Waals Penetrations p_AB (%), and Dipole Moments μ (D)^a.

	X	ΔEBSSE	X···C	pXC	X···H	pXH	pXN	Cint–N	Cni–N	μ (D)
κC
	F	–96.57	2.204	54	2.148	14		1.561	1.479	13.68
	Cl	–81.30	2.819	43	2.665	21		1.525	1.484	17.11
	Br	–77.45	2.998	38	2.824	15		1.520	1.485	18.03
	I	–73.30	3.225	35	3.032	14		1.517	1.486	19.10
	Au	–74.14	3.076	51	2.904	33		1.528	1.485	17.95
3κH
	F	–122.09	2.756	25	1.822	47	12	1.498	1.478	9.20
	Cl	–99.48	3.322	15	2.347	40	–2	1.497	1.482	12.24
	Br	–93.61	3.509	7	2.523	35	–12	1.497	1.482	13.19
	I	–87.43	3.746	4	2.746	32	–17	1.496	1.483	14.29
	Au	–87.87	3.595	25	2.598	50	0	1.496	1.483	13.21

^aC_int and C_ni refer to the carbon atoms bonded to H atoms interacting and not interacting with the anion, respectively.