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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-Jul-2017/Methyl_substituent_(R=Me)/Single_Point_Calculations/MECP1-SP-Me MECP-t-SP-MeMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPLANL2DZ; 6-311++G(d,p)-2234.24714256; Eh
thumbnail.jpeg19-Jul-2017/Hydrogen_substituent_(R=H)/Single_Points_Calculations TS1-SP-HMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPLANL2DZ; 6-311++G(d,p)-2194.92039597; Eh
thumbnail.jpeg19-Jul-2017/Hydrogen_substituent_(R=H) 3I8-HMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYPLANL2DZ; 6-31G(d)-2194.49637548; Eh
thumbnail.jpeg19-Jul-2017/Methyl_substituent_(R=Me) TS1-MeMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUB3LYPLANL2DZ; 6-31G(d)-2233.80215972; Eh
thumbnail.jpeg19-Jul-2017/Hydrogen_substituent_(R=H)/Single_Points_Calculations/MECP1-SP-H MECP1-t-SP-HMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPLANL2DZ; 6-311++G(d,p)-2194.92153720; Eh
thumbnail.jpeg19-Jul-2017/Hydrogen_substituent_(R=H) TS0-HMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUB3LYPLANL2DZ; 6-31G(d)-2194.42329742; Eh
thumbnail.jpeg19-Jul-2017/Methyl_substituent_(R=Me)/Single_Point_Calculations TS0-SP-MeMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPLANL2DZ; 6-311++G(d,p)-2234.20685401; Eh
thumbnail.jpeg19-Jul-2017/Methyl_substituent_(R=Me)/Single_Point_Calculations 3I0ad-SP-MeMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPLANL2DZ; 6-311++G(d,p)-2234.21354874; Eh
thumbnail.jpeg19-Jul-2017/Hydrogen_substituent_(R=H) 3I0ad-HMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYPLANL2DZ; 6-31G(d)-2194.42346857; Eh
thumbnail.jpeg19-Jul-2017/Hydrogen_substituent_(R=H)/Single_Points_Calculations 3I8-SP-HMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPLANL2DZ; 6-311++G(d,p)-2194.93742070; Eh
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