. 2022 Apr 5;13(14):3230–3236. doi: 10.1021/acs.jpclett.2c00512

6-31++G(d,p) Level, Characterized by Equilibrium Fraction x_M ≥ 0.01^a.

name	ΔG	VDE	ADE	x_M
manual-9	2.5	1.63	1.20	0.01
one-m1	2.2	1.59	1.31	0.02
one-m2	1.6	1.64	1.33	0.05
one-m5	2.6	1.65	1.36	0.01
one-m7	2.0	1.65	1.33	0.02
one-m9	2.0	1.36	1.18	0.03
one-m12	2.6	1.59	1.31	0.01
one-m14	1.9	1.36	0.97	0.03
one-m17	1.6	1.67	1.35	0.05
one-m18	2.6	1.65	1.36	0.01
one-m20	2.0	1.70	1.38	0.03
one-m23	0.0	1.70	1.37	0.71
one-m29	2.3	1.33	0.97	0.02
weighted average		1.66	1.34
experimental values		1.80	1.55

Data for the dominant one-m23 geometry, as well as weighted average VDE and ADE, are bolded. Characteristics for all the obtained geometries for singly hydrated [dGMP – 2H]^2– are gathered in Table S1 in the Supplementary Information.

Table 1. Relative Gibbs Free Energy Values (ΔG, in kcal/mol) and Vertical and Adiabatic Detachment Energy (VDE and ADE, in eV), Calculated for the [dGMP – 2H]2–·H2O Systems at the CAM-B3LYP/6-31++G(d,p) Level, Characterized by Equilibrium Fraction xM ≥ 0.01a.

Table 1. Relative Gibbs Free Energy Values (ΔG, in kcal/mol) and Vertical and Adiabatic Detachment Energy (VDE and ADE, in eV), Calculated for the [dGMP – 2H]^2–·H₂O Systems at the CAM-B3LYP/6-31++G(d,p) Level, Characterized by Equilibrium Fraction x_M ≥ 0.01^a.