Browsing by Author Fondevila, Adiran J. De Aguirre

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg24-Jan-2019codFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-312.143059; Eh
thumbnail.jpeg11-May-2021DFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G(D) GENECP-1275.61983288; Eh
thumbnail.jpeg11-May-2021D_Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G(D) GENECP-1283.21646217; Eh
thumbnail.jpeg9-Aug-2020DFT-Small-system-catalystFondevila, Adiran J. De AguirreGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB97D6-31+G* GENECP-1708.16459222; Eh
thumbnail.jpeg9-Aug-2020DFT-Small-system-FullFondevila, Adiran J. De AguirreGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB97D6-31+G* GENECP-2323.49509920; Eh
thumbnail.jpeg9-Aug-2020DFT-Small-system-surfaceFondevila, Adiran J. De AguirreGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB97D6-31+G* GENECP-615.308266495; Eh
thumbnail.jpeg9-Aug-2020DFT-UFF-polymerFondevila, Adiran J. De AguirreGaussian; 16; AM64L-G16RevA.03Single point StructureONIOM; B97D; UFF6-31+G* DUMMY MIXED-1707.71306802; Eh
thumbnail.jpeg9-Aug-2020DFT-UFF-polymer+surfaceFondevila, Adiran J. De AguirreGaussian; 16; AM64L-G16RevA.03Single point StructureONIOM; B97D; UFF6-31+G* DUMMY MIXED-3316.32683022; Eh
thumbnail.jpeg9-Aug-2020DFT-UFF-surfaceFondevila, Adiran J. De AguirreGaussian; 16; AM64L-G16RevA.03Single point StructureONIOM; B97D; UFF6-31+G* DUMMY MIXED-1608.68970079; Eh
thumbnail.jpeg30-Sep-2020Dimer-SCN-nonetFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G(D) GENECP-3406.18054914; Eh
thumbnail.jpeg30-Sep-2020Dimer-SCN-quintetFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G(D) GENECP-3406.15977976; Eh
thumbnail.jpeg30-Sep-2020Dimer-SCN-septetFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G(D) GENECP-3406.18088343; Eh
thumbnail.jpeg30-Sep-2020Dimer-SCN-singletFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G(D) GENECP-3406.12992422; Eh
thumbnail.jpeg30-Sep-2020Dimer-SCN-tripletFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G(D) GENECP-3406.16191810; Eh
thumbnail.jpeg9-Aug-2020double-s2-opt-freqFondevila, Adiran J. De AguirreGaussian; 16; AM64L-G16RevA.03Single point MinimumONIOM; gaussian--mm; UFFDUMMY MIXED-
thumbnail.jpeg9-Aug-2020double-s2-opt-full-freqFondevila, Adiran J. De AguirreGaussian; 16; AM64L-G16RevA.03Single point MinimumONIOM; B97D; --mm6-31+G* DUMMY MIXED-1363.40404326; Eh
thumbnail.jpeg11-May-2021EFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G(D) GENECP-1275.65490008; Eh
thumbnail.jpeg11-May-2021E_Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G(D) GENECP-1283.24606199; Eh
thumbnail.jpeg30-Sep-2020fac_6coord_NCS-doubletFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G(D) GENECP-1891.71801581; Eh
thumbnail.jpeg30-Sep-2020fac_6coord_NCS-quartetFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G(D) GENECP-1891.70204980; Eh