Browsing by Author Pérez-Soto, Raúl

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg11-Feb-2022Me2PhSiPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31G(D,P) GEN-600.978411362; Eh
thumbnail.jpeg11-Feb-2022Me2PhSi_SPPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPDEF2TZVP GEN-601.1163583; Eh
thumbnail.jpeg11-Feb-2022Me2PhSiHPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D,P) GEN-601.630460841; Eh
thumbnail.jpeg11-Feb-2022Me2PhSiH_SPPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPDEF2TZVP GEN-601.769459; Eh
thumbnail.jpeg26-Dec-2022/mechanism_and_profile/I0 I0-AR-1Pérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) LANL2DZ GENECP-1919.20906960; Eh
thumbnail.jpeg26-Dec-2022/mechanism_and_profile/I0 I0-AR-1_SPPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPCC-PVTZ AUG-CC-PVTZ GENECP-1919.8704643; Eh
thumbnail.jpeg26-Dec-2022/mechanism_and_profile/I0 I0-AR-2Pérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) LANL2DZ GENECP-1919.21271625; Eh
thumbnail.jpeg26-Dec-2022/mechanism_and_profile/I0 I0-AR-2_SPPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPCC-PVTZ AUG-CC-PVTZ GENECP-1919.8726177; Eh
thumbnail.jpeg26-Dec-2022/mechanism_and_profile/I0 I0-AR-3-lowestPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) LANL2DZ GENECP-1919.21681119; Eh
thumbnail.jpeg26-Dec-2022/mechanism_and_profile/I0 I0-AR-3-lowest_SPPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPCC-PVTZ AUG-CC-PVTZ GENECP-1919.8747775; Eh
thumbnail.jpeg26-Dec-2022/mechanism_and_profile/I0 I0-AR-4Pérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) LANL2DZ GENECP-1919.21407774; Eh
thumbnail.jpeg26-Dec-2022/mechanism_and_profile/I0 I0-AR-4_SPPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPCC-PVTZ AUG-CC-PVTZ GENECP-1919.8721016; Eh
thumbnail.jpeg26-Dec-2022/mechanism_and_profile/I0 I0-AS-1Pérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) LANL2DZ GENECP-1919.21377878; Eh
thumbnail.jpeg26-Dec-2022/mechanism_and_profile/I0 I0-AS-1_SPPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPCC-PVTZ AUG-CC-PVTZ GENECP-1919.8748351; Eh
thumbnail.jpeg26-Dec-2022/mechanism_and_profile/I0 I0-AS-2-lowestPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) LANL2DZ GENECP-1919.21732421; Eh
thumbnail.jpeg26-Dec-2022/mechanism_and_profile/I0 I0-AS-2-lowest_SPPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPCC-PVTZ AUG-CC-PVTZ GENECP-1919.8758447; Eh
thumbnail.jpeg26-Dec-2022/mechanism_and_profile/I0 I0-AS-3Pérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) LANL2DZ GENECP-1919.21232067; Eh
thumbnail.jpeg26-Dec-2022/mechanism_and_profile/I0 I0-AS-3_SPPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPCC-PVTZ AUG-CC-PVTZ GENECP-1919.8675503; Eh
thumbnail.jpeg26-Dec-2022/mechanism_and_profile/I0Nu I0Nu-1Pérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) LANL2DZ GENECP-2699.62152651; Eh
thumbnail.jpeg26-Dec-2022/mechanism_and_profile/I0Nu I0Nu-1_SPPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPCC-PVTZ AUG-CC-PVTZ GENECP-2700.4894914; Eh