Browsing by Author Pérez-Soto, Raúl

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg24-Feb-2020/PaperStructures/Adducts N_W_WPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPCC-PVTZ-366.866983514; 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 W_W_WPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPCC-PVTZ-229.424938835; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/Minima BenzaldehydePérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPCC-PVTZ-345.719632320; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/Minima HemiaminalPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPCC-PVTZ-559.630034705; 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/Minima NButylaminePérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPCC-PVTZ-213.904198497; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/Minima WaterPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPCC-PVTZ-76.4666514750; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/Solvation/b3lyp/solution BenzaldehydePérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPCC-PVTZ-345.719632320; 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/PaperStructures/Solvation/b3lyp/solution IminePérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPCC-PVTZ-483.158752526; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/Solvation/b3lyp/solution NButylaminePérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPCC-PVTZ-213.904198497; 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 TS2NPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPCC-PVTZ-773.501454343; 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 TS2WWPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPCC-PVTZ-712.566653188; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/Solvation/b3lyp/solution WaterPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPCC-PVTZ-76.4666514750; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/Solvation/b3lyp/vacuum BenzaldehydePérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPCC-PVTZ-345.7069744; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/Solvation/b3lyp/vacuum HemiaminalPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPCC-PVTZ-559.6117414; Eh