Table 4. Geometrical ^a characteristics of the carboxylates investigated, with and without vdW contributions.

		h C0 (Å)	h C1 (Å)	h C2 (Å)	C0C1C2 angle (°)
Propanoate	(PBE)	2.74	4.26	4.94	115.4
	(PBE + vdW)	2.74	4.26	4.94	115.5
Trifluoroacetate	(PBE)	2.74	4.31
	(PBE + vdW)	2.74	4.30
Acetate	(PBE)	2.74	4.25
	(PBE + vdW)	2.74	4.25
Formate	(PBE)	2.73
	(PBE + vdW)	2.72
1-Propoxy b	(PBE)	2.77	3.38	4.91	112.3
	(PBE + vdW)	2.79	3.26	4.78	111.9

^a h _Cn is the methyl group-surface distance for the nth group, starting from the carboxyl group C₀.

^b1-Propoxy heights are given with respect to the (111) microfacet.