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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg24-Feb-2020/SupportingStructures/Benchmark/b3lyp_6311dp TS2WWPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-311++G(D,P)-712.519524070; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/Solvation/b3lyp/solution TS2NWPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPCC-PVTZ-849.998025454; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/Solvation/b3lyp/solution TS2WPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPCC-PVTZ-636.067008258; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/Solvation/b3lyp/solution TS2NPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPCC-PVTZ-773.501454343; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/Solvation/b3lyp/solution TS2Pérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPCC-PVTZ-559.563968031; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/Solvation/b3lyp/solution TS2WWPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPCC-PVTZ-712.566653188; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/Minima IminePérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPCC-PVTZ-483.158752526; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/Adducts W_WPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPCC-PVTZ-152.942640477; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/Adducts N_N_WPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPCC-PVTZ-504.298154258; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/Adducts N_W_WPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPCC-PVTZ-366.866983514; Eh
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