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-20191-octeneFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-314.5914494; Eh
thumbnail.jpeg27-Feb-20191cFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G*-1255.43774291; Eh
thumbnail.jpeg24-Jan-20192-iodoacetanilideFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-451.2049853; Eh
thumbnail.jpeg24-Jan-2019Aryl_radicalFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311++G**-439.7274623; Eh
thumbnail.jpeg24-Jan-2019/Beta-Hydride_Elimination 12Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-2095.2497108; Eh
thumbnail.jpeg24-Jan-2019/Beta-Hydride_Elimination 4Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-2095.7334151; Eh
thumbnail.jpeg24-Jan-2019/Beta-Hydride_Elimination TS-iodine-4-12Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-2095.6714676; Eh
thumbnail.jpeg24-Jan-2019/Beta-Hydride_Elimination TS-NEt3-4-12Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-2388.2245222; Eh
thumbnail.jpeg24-Jan-2019codFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-312.143059; Eh
thumbnail.jpeg27-Feb-2019H2O2Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G*-151.561812656; Eh
thumbnail.jpeg24-Jan-2019HIFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-11.9943817; Eh
thumbnail.jpeg24-Jan-2019HINEt3Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-304.588112; Eh
thumbnail.jpeg24-Jan-2019HNEt3Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-293.0014291; Eh
thumbnail.jpeg27-Feb-2019_HO--OH_-1Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G*-151.713681100; Eh
thumbnail.jpeg27-Feb-2019_HO--OH_-2Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G*-151.895544104; Eh
thumbnail.jpeg24-Jan-2019IPrFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-1160.444919; Eh
thumbnail.jpeg17-Jan-2019/L1 1aFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G*-1179.85402703; Eh
thumbnail.jpeg17-Jan-2019/L1 1a-1HFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G*-1180.31916766; Eh
thumbnail.jpeg17-Jan-2019/L1 1a-2HFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G*-1180.77988544; Eh
thumbnail.jpeg17-Jan-2019/L1 1bFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G*-1179.68076258; Eh