. 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
two-m3	1.4	2.00	1.62	0.04
two-m5	1.9	1.81	1.46	0.02
two-m6	2.0	1.74	1.42	0.01
two-m19	0.0	1.81	1.32	0.46
two-m22	2.1	1.75	1.42	0.01
two-m23	0.1	1.81	1.53	0.39
two-m24	1.7	2.07	1.68	0.03
weighted average		1.82	1.43
experimental values		2.05	1.80

Data for the dominant two-19 and two-23 geometries, as well as weighted average VDE and ADE, are bolded. Characteristics for all the obtained geometries for doubly hydrated [dGMP – 2H]^2– are gathered in Table S2 in the Supplementary Information.

Table 2. 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–·2H2O Systems at the CAM-B3LYP/6-31++G(d,p) Level, Characterized by Equilibrium Fraction xM ≥ 0.01a.

Table 2. 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–·2H₂O Systems at the CAM-B3LYP/6-31++G(d,p) Level, Characterized by Equilibrium Fraction x_M ≥ 0.01^a.