. 2023 Jul 25;127(30):6282–6291. doi: 10.1021/acs.jpca.3c03744

Table 1. Experimental and Theoretical IMS Collision Cross Sections and Intensities of H⁺KPGG (%)^a.

species	exp. CCS	theory CCS	exp. %	ΔE₀ (%)	ΔH (%)	ΔG (%)
Nt-cis-1	114.3	114.3	8.1%	0 (100%)	0 (100%)	0.72 (29.9%)
K-trans-1	117.9	118.1	100%	1.48 (8.3%)	2.13 (2.7%)	0 (100%)

Theoretical cross sections averaged over 100 random number seeds, relative thermochemical quantities reported in kcal/mol with normalized Boltzmann populations in parentheses, calculated as described in the Methods section. ΔE₀ refers to zero-point corrected energies, ΔH refers to enthalpies, and ΔG refers to Gibbs free energies. CCS in Å².

Table 1. Experimental and Theoretical IMS Collision Cross Sections and Intensities of H+KPGG (%)a.

Table 1. Experimental and Theoretical IMS Collision Cross Sections and Intensities of H⁺KPGG (%)^a.