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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required15-May-2026/Figure 4_Table S3/Optimization_frequencies 2dd_optRoca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria IsabelGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPGEN-2850.73881401; Eh
Login required15-May-2026/Figure 4_Table S3/Single_points/M062X_TZVPD(Cl) 2c-SRoca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria IsabelGaussian; 16; ES64L-G16RevA.03Single point StructureRM062XDEF2TZVP GEN-2851.8095072; Eh
Login required15-May-2026/Figure 4_Table S3/Single_points/M062X_SVPD(Cl) 2c-SRoca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria IsabelGaussian; 16; ES64L-G16RevA.03Single point StructureRM062XDEF2SVP GEN-2849.7108725; Eh
Login required15-May-2026/Figure 4_Table S3/Single_points/M062X_TZVPD(Cl) 2ddRoca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria IsabelGaussian; 16; ES64L-G16RevA.03Single point StructureRM062XDEF2TZVP GEN-2851.7963281; Eh
Login required15-May-2026/Figure 4_Table S3/Single_points/M062X_TZVPD(Cl) 2bRoca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria IsabelGaussian; 16; ES64L-G16RevA.03Single point StructureRM062XDEF2TZVP GEN-2851.8071892; Eh
Login required15-May-2026/Figure 4_Table S3/Single_points/M062X_TZVPD(Cl) 2aRoca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria IsabelGaussian; 16; ES64L-G16RevA.03Single point StructureRM062XDEF2TZVP GEN-2851.8033826; Eh
Login required15-May-2026/Figure 4_Table S3/Single_points/M062X_SVPD(Cl) 2ddRoca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria IsabelGaussian; 16; ES64L-G16RevA.03Single point StructureRM062XDEF2SVP GEN-2849.6905265; Eh
Login required15-May-2026/Figure 4_Table S3/Single_points/M062X_SVPD(Cl) 2duRoca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria IsabelGaussian; 16; ES64L-G16RevA.03Single point StructureRM062XDEF2SVP GEN-2849.7005028; Eh
Login required15-May-2026/Figure 4_Table S3/Single_points/M062X_TZVPD(Cl) 2c-ClRoca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria IsabelGaussian; 16; ES64L-G16RevA.03Single point StructureRM062XGEN-2851.808666; Eh
Login required15-May-2026/Figure 4_Table S3/Single_points/M062X_SVPD(Cl) 2c-ClRoca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria IsabelGaussian; 16; ES64L-G16RevA.03Single point StructureRM062XGEN-2849.7092477; Eh
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