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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg20-Jul-2017MECP1t-HMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPLANL2DZ; 6-31G(d)-2194.48471880; Eh
thumbnail.jpeg19-Jul-2017/Hydrogen_substituent_(R=H) TS1-HMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPLANL2DZ; 6-31G(d)-2194.48395042; Eh
thumbnail.jpeg20-Jul-2017MECP2t-MeMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPLANL2DZ; 6-31G(d)-2233.80620109; Eh
thumbnail.jpeg19-Jul-2017/Methyl_substituent_(R=Me)/Single_Point_Calculations/MECP2-SP-Me MECP2-t-SP-MeMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPLANL2DZ; 6-311++G(d,p)-2234.25926275; Eh
thumbnail.jpeg19-Jul-2017/Methyl_substituent_(R=Me) TS0-MeMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUB3LYPLANL2DZ; 6-31G(d)-2233.75023057; Eh
thumbnail.jpeg20-Jul-20173I1-MeMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYPLANL2DZ; 6-31G(d)-2233.80191973; Eh
thumbnail.jpeg19-Jul-2017/Hydrogen_substituent_(R=H)/Single_Points_Calculations TS0-SP-HMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPLANL2DZ; 6-311++G(d,p)-2194.86914256; Eh
thumbnail.jpeg19-Jul-2017/Methyl_substituent_(R=Me)/Single_Point_Calculations 3I1-SP-MeMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPLANL2DZ; 6-311++G(d,p)-2234.24800411; 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) 3I0ad-MeMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYPLANL2DZ; 6-31G(d)-2233.75524633; Eh
Results 1-10 of 629 (Search time: 0.002 seconds).