. 2021 Jun 14;7(6):e07276. doi: 10.1016/j.heliyon.2021.e07276

Table 1.

Thermodynamic and kinetic descriptors in the explicitly non-assisted diglycine formation in gas using B3LYP/6–311++G (2d,2p) in (kcal mol⁻¹): (A) without dispersion effects, (B) D3 version of Grimme dispersion with the original D3 damping function included.

method	ΔH₀	ΔG₀	E_a	ΔG^#
A	-7.48	-7.86	27.70	46.11
B	-	-5.91	-	44.88