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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-Jul-2017/Hydrogen_substituent_(R=H)/Single_Points_Calculations 3I0ad-SP-HMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPLANL2DZ; 6-311++G(d,p)-2194.87027189; Eh
thumbnail.jpeg19-Jul-2017/Hydrogen_substituent_(R=H)/Single_Points_Calculations/MECP2-SP-H MECP2-t-SP-HMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPLANL2DZ; 6-311++G(d,p)-2194.93016188; Eh
thumbnail.jpeg19-Jul-2017/Methyl_substituent_(R=Me)/Single_Point_Calculations TS1-SP-MeMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPLANL2DZ; 6-311++G(d,p)-2234.24857073; Eh
thumbnail.jpeg19-Jul-2017/Methyl_substituent_(R=Me) 3I8-MeMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYPLANL2DZ; 6-31G(d)-2233.81776636; Eh
thumbnail.jpeg20-Jul-2017MECP2t-HMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPLANL2DZ; 6-31G(d)-2194.48631374; Eh
thumbnail.jpeg19-Jul-2017/Hydrogen_substituent_(R=H)/Single_Points_Calculations 3I1-SP-HMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPLANL2DZ; 6-311++G(d,p)-2194.92251890; Eh
thumbnail.jpeg20-Jul-2017MECP1t-MeMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPLANL2DZ; 6-31G(d)-2233.80057246; Eh
thumbnail.jpeg19-Jul-2017/Hydrogen_substituent_(R=H) 3I1-HMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYPLANL2DZ; 6-31G(d)-2194.48580334; Eh
thumbnail.jpeg26-Oct-2017/Toluene 5-I_T-PMe3Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G**-1796.04880792; Eh
thumbnail.jpeg26-Oct-2017/Toluene TS-4-5-I_T-PMe3Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G**-1796.02642847; Eh
Results 21-30 of 1060 (Search time: 0.001 seconds).