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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required15-May-2026/Figure 4_Table S3/Single_points/wB97XD_TZVPD(Cl) SMD(ethanol) 2duRoca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria IsabelGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDDEF2TZVP GEN-2852.0842727; Eh
Login required15-May-2026/Figure 4_Table S3/Single_points/wB97XD_TZVPD(Cl) SMD(ethanol) 2ddRoca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria IsabelGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDDEF2TZVP GEN-2852.0796302; Eh
Login required15-May-2026/Figure 4_Table S3/Single_points/wB97XD_TZVPD(Cl) SMD(ethanol) 2c-ClRoca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria IsabelGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDGEN-2852.0918717; Eh
Login required15-May-2026/Figure 5b/Single_points 2c-SRoca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria IsabelGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDDEF2TZVP GEN-2852.0922014; Eh
Login required15-May-2026/Figure 5b/Single_points 2bRoca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria IsabelGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDDEF2TZVP GEN-2852.0891354; Eh
Login required15-May-2026/Figure 5b/Single_points 2c-ClRoca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria IsabelGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDGEN-2852.0918717; Eh
Login required15-May-2026/Figure 5b/IRC IRC TS1-Int2-2bc-ddRoca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria IsabelGaussian; 16; ES64L-G16RevA.03Single point Structure---2297.70324649; Eh
Login required15-May-2026/Figure 5b/IRC IRC TS1-Int1-2bc-ddRoca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria IsabelGaussian; 16; ES64L-G16RevA.03Single point Structure---2297.70015057; Eh
Login required15-May-2026/Figure 5b/Single_points Int2-2bc-dd-SRoca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria IsabelGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDDEF2TZVP GEN-2298.7953463; Eh
Login required15-May-2026/Figure 5b/Optimization_frequencies 2c-ClRoca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria IsabelGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP GEN-2850.75554647; Eh
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