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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required21-Jun-2019/RealCat cat_simpleMateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLanL2DZ; 6-311G**-857.786295162; Eh
Login required21-Jun-2019/RealCat Int-NiMateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLanL2DZ; 6-311G**-1713.61150515; Eh
Login required21-Jun-2019/RealCat PrevMateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLanL2DZ; 6-311G**-1713.56518219; Eh
Login required21-Jun-2019/RealCat Prev2Mateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLanL2DZ; 6-311G**-1713.59295126; Eh
Login required21-Jun-2019/RealCat TS1Mateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLanL2DZ; 6-311G**-1713.55522412; Eh
Login required21-Jun-2019/RealCat TS2b2nep2Mateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLanL2DZ; 6-311G**-2289.63823558; Eh
Login required21-Jun-2019/RealCat TS2b2pin22Mateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLanL2DZ; 6-311G**-2368.31511282; Eh
thumbnail.jpeg24-Jan-2019/Rearrangement-Deproton-Oxidation 13Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-1769.0526315; Eh
thumbnail.jpeg24-Jan-2019/Rearrangement-Deproton-Oxidation 14Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-2083.6668938; Eh
thumbnail.jpeg24-Jan-2019/Rearrangement-Deproton-Oxidation 3Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-1781.1179749; Eh
thumbnail.jpeg24-Jan-2019/Rearrangement-Deproton-Oxidation 4Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-2095.7334151; Eh
thumbnail.jpeg24-Jan-2019/Rearrangement-Deproton-Oxidation 5Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-2095.7309173; Eh
thumbnail.jpeg24-Jan-2019/Rearrangement-Deproton-Oxidation 6Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-2083.692716; Eh
thumbnail.jpeg24-Jan-2019/Rearrangement-Deproton-Oxidation 7Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311++G**-2083.5317044; Eh
thumbnail.jpeg28-Jan-2019Red_H12C12O2SiFianchini, MauroGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X--904.556883341; Eh
thumbnail.jpeg28-Jan-2019Red_H12C12OSiFianchini, MauroGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X--829.253683779; Eh
thumbnail.jpeg28-Jan-2019Red_H12C12SiFianchini, MauroGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X--753.958064468; Eh
thumbnail.jpeg28-Jan-2019Red_I5Fianchini, MauroGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X--1864.31632491; Eh
thumbnail.jpeg28-Jan-2019Red_I6Fianchini, MauroGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X--1939.61833672; Eh
thumbnail.jpeg28-Jan-2019Red_T6Fianchini, MauroGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM062X--1864.28402882; Eh