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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	15-May-2026	/Figure 4_Table S3/Optimization_frequencies 2a_opt	Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP GEN	-2850.74827994; Eh
	15-May-2026	/Figure 4_Table S3/Optimization_frequencies 2du_opt	Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	GEN	-2850.74783436; Eh
	15-May-2026	/Figure 4_Table S3/Single_points/B3LYP_TZVPD(Cl)_SMD(ethanol) 2c-S	Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	DEF2TZVP GEN	-2852.8372846; Eh
	15-May-2026	/Figure 4_Table S3/Single_points/B3LYP_TZVPD(Cl)_SMD(ethanol) 2dd	Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	DEF2TZVP GEN	-2852.8258568; Eh
	15-May-2026	/Figure 4_Table S3/Single_points/B3LYP_TZVPD(Cl)_SMD(ethanol) 2du	Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	DEF2TZVP GEN	-2852.8306472; Eh
	15-May-2026	/Figure 4_Table S3/Single_points/B3LYP_TZVPD(Cl)_SMD(ethanol) 2a	Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	DEF2TZVP GEN	-2852.830721; Eh
	15-May-2026	/Figure 4_Table S3/Single_points/B3LYP_TZVPD(Cl)_SMD(ethanol) 2b	Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	DEF2TZVP GEN	-2852.8349664; Eh
	15-May-2026	/Figure 4_Table S3/Single_points/B3LYP_TZVPD(Cl)_SMD(ethanol) 2c-Cl	Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	GEN	-2852.8369692; Eh
	15-May-2026	/Figure 4_Table S3/Single_points/M062X_SVPD(Cl) 2a	Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RM062X	DEF2SVP GEN	-2849.7022209; Eh
	15-May-2026	/Figure 4_Table S3/Single_points/M062X_SVPD(Cl) 2b	Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RM062X	DEF2SVP GEN	-2849.7065974; Eh

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