Browsing by Author Fondevila, Adiran J. De Aguirre

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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.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
thumbnail.jpeg30-Sep-2020fac_6coord_NCS-sextetFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G(D) GENECP-1891.71806614; Eh
thumbnail.jpeg30-Sep-2020fac_6coord_SCN-doubletFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G(D) GENECP-1891.69777483; Eh
thumbnail.jpeg30-Sep-2020fac_6coord_SCN-quartetFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G(D) GENECP-1891.68812898; Eh
thumbnail.jpeg30-Sep-2020fac_6coord_SCN-sextetFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G(D) GENECP-1891.70039811; Eh
thumbnail.jpeg30-Sep-2020Fe(Lcyc)(MeCN)-doubletFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G(D) GENECP-1344.61774474; Eh
thumbnail.jpeg30-Sep-2020Fe(Lcyc)(MeCN)-quartetFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G(D) GENECP-1344.62976624; Eh
thumbnail.jpeg30-Sep-2020Fe(Lcyc)(MeCN)-sextetFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G(D) GENECP-1344.63704599; Eh
thumbnail.jpeg30-Sep-2020Fe(Lcyc)(MeCN)2-doubletFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G(D) GENECP-1477.42483131; Eh
thumbnail.jpeg30-Sep-2020Fe(Lcyc)(MeCN)2-quartetFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G(D) GENECP-1477.41250925; Eh
thumbnail.jpeg30-Sep-2020Fe(Lcyc)(MeCN)2-sextetFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G(D) GENECP-1477.42367459; Eh
thumbnail.jpeg30-Sep-2020Fe(Lcyc)-doubletFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G(D) GENECP-1211.81381126; Eh
thumbnail.jpeg30-Sep-2020Fe(Lcyc)-quartetFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G(D) GENECP-1211.84450082; Eh
thumbnail.jpeg30-Sep-2020Fe(Lcyc)-sextetFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G(D) GENECP-1211.84446304; Eh
thumbnail.jpeg30-Sep-2020Fe(Lopen)(MeCN)-doubletFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G(D) GENECP-1344.63949228; Eh
thumbnail.jpeg30-Sep-2020Fe(Lopen)(MeCN)-quartetFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G(D) GENECP-1344.62582785; Eh