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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg20-Jul-2017MECP2s-MeMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPLANL2DZ; 6-31G(d)-2233.80620318; Eh
thumbnail.jpeg19-Jul-2017/Methyl_substituent_(R=Me)/Single_Point_Calculations 3I8-SP-MeMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPLANL2DZ; 6-311++G(d,p)-2234.26974643; Eh
thumbnail.jpeg19-Jul-2017/Methyl_substituent_(R=Me)/Single_Point_Calculations TS4-SP-MeMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPLANL2DZ; 6-311++G(d,p)-2234.25314188; Eh
thumbnail.jpeg19-Jul-2017/Methyl_substituent_(R=Me) 3I0ad-MeMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYPLANL2DZ; 6-31G(d)-2233.75524633; Eh
thumbnail.jpeg19-Jul-2017/Methyl_substituent_(R=Me)/Single_Point_Calculations I11-SP-MeMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPLANL2DZ; 6-311++G(d,p)-2234.29684717; Eh
thumbnail.jpeg19-Jul-2017/Hydrogen_substituent_(R=H) I12-HMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLANL2DZ; 6-31G(d)-2194.57526589; Eh
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 TS4-SP-HMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPLANL2DZ; 6-311++G(d,p)-2194.91866430; Eh
thumbnail.jpeg19-Jul-2017/Hydrogen_substituent_(R=H)/Single_Points_Calculations I4-SP-HMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPLANL2DZ; 6-311++G(d,p)-2194.91729838; Eh
thumbnail.jpeg19-Jul-2017/Methyl_substituent_(R=Me)/Single_Point_Calculations I9-SP-MeMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPLANL2DZ; 6-311++G(d,p)-2234.27244394; Eh
Results 31-40 of 207 (Search time: 0.0 seconds).