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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/Single_points/wB97XD_TZVPD(Cl) SMD(ethanol) 2a	Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	DEF2TZVP GEN	-2852.0851983; Eh
	15-May-2026	/Figure 4_Table S3/Single_points/wB97XD_TZVPD(Cl) SMD(ethanol) 2b	Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	DEF2TZVP GEN	-2852.0891354; Eh
	15-May-2026	/Figure 4_Table S3/Single_points/wB97XD_SVPD(Cl) 2c-S	Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	DEF2SVP GEN	-2850.0470131; Eh
	15-May-2026	/Figure 4_Table S3/Single_points/wB97XD_SVPD(Cl) 2a	Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	DEF2TZVP GEN	-2852.0281572; Eh
	15-May-2026	/Figure 4_Table S3/Single_points/M062X_TZVPD(Cl) 2du	Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RM062X	DEF2TZVP GEN	-2851.8015591; Eh
	15-May-2026	/Figure 4_Table S3/Single_points/wB97XD_SVPD(Cl) 2c-Cl	Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	GEN	-2850.0459165; Eh
	15-May-2026	/Figure 4_Table S3/Single_points/wB97XD_SVPD(Cl) 2dd	Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	GEN	-2850.0277815; Eh
	15-May-2026	/Figure 4_Table S3/Single_points/wB97XD_SVPD(Cl) 2du	Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	GEN	-2850.0371612; Eh
	15-May-2026	/Figure 4_Table S3/Single_points/wB97XD_SVPD(Cl) 2b	Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	GEN	-2850.0426133; Eh
	15-May-2026	/Figure 4_Table S3/Single_points/wB97XD_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	RwB97XD	DEF2TZVP GEN	-2852.0922014; Eh

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