. 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
three-m1	0.2	2.17	1.76	0.13
three-m2	0.2	2.17	1.76	0.13
three-m3	0.5	2.17	1.77	0.08
three-m4	0.2	2.09	1.72	0.12
three-m5	0.2	2.11	1.72	0.12
three-m6	0.4	2.08	1.71	0.09
three-m13	0.3	2.08	1.71	0.11
three-m15	0.0	2.07	1.69	0.18
three-m21	1.4	2.37	1.93	0.02
weighted average		2.11	1.73
experimental values		2.20	1.95

Data for the dominant three-m15 geometry, as well as weighted average VDE and ADE, are bolded. Characteristics for all the obtained geometries for triply hydrated [dGMP – 2H]^2– are gathered in Table S3 in the Supplementary Information.

Table 3. 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–·3H2O Systems at the CAM-B3LYP/6-31++G(d,p) Level, Characterized by Equilibrium Fraction xM ≥ 0.01a.

Table 3. 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–·3H₂O Systems at the CAM-B3LYP/6-31++G(d,p) Level, Characterized by Equilibrium Fraction x_M ≥ 0.01^a.