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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg24-Feb-2020/SupportingStructures/Benchmark/b3lyp_631d TS2WWPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31+G(D)-712.306612116; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/Solvation/b3lyp/vacuum TS2WPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPCC-PVTZ-636.0293841; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Benchmark/b3lyp_631d WaterPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G(D)-76.4313487658; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/TS TS1WPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPCC-PVTZ-636.091079011; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/Solvation/b3lyp/solution HemiaminalPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPCC-PVTZ-559.630034705; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Benchmark/b3lyp_6311dp WaterPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-311++G(D,P)-76.4666576560; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/TS TS2NWPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPCC-PVTZ-849.998025454; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Benchmark/b3lyp_631dp BenzanaldehydePérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G(D,P)-345.619777232; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Benchmark/b3lyp_631d NButylaminePérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G(D)-213.827373475; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/Solvation/b3lyp/vacuum TS2NPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPCC-PVTZ-773.4725162; Eh
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