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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg21-Jul-2017TS(4a-4ab)de Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31G*; SDD-1253.48191446; Eh
thumbnail.jpeg21-Jul-2017TS(4-7)bde Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31G*; SDD-1253.47715378; Eh
thumbnail.jpeg19-Jul-2017/Methyl_substituent_(R=Me) I7-MeMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLANL2DZ; 6-31G(d)-2233.85761942; Eh
thumbnail.jpeg19-Jul-2017/Hydrogen_substituent_(R=H)/Single_Points_Calculations TS7-SP-HMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPLANL2DZ; 6-311++G(d,p)-2194.91232711; Eh
thumbnail.jpeg21-Jul-2017Int4jde Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31G*; SDD-1214.20302088; Eh
thumbnail.jpeg21-Jul-20172ade Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31G*-348.677777233; Eh
thumbnail.jpeg21-Jul-2017TS(5-8)ide Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31G*; SDD-1214.20071358; Eh
thumbnail.jpeg26-Sep-2016/Copper IInt2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g(d); lanl2dz-1854.90338663; Eh
thumbnail.jpeg19-Jul-2017/Methyl_substituent_(R=Me)/Single_Point_Calculations TS7-SP-MeMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPLANL2DZ; 6-311++G(d,p)-2234.25492151; Eh
thumbnail.jpeg21-Jul-2017Int7cde Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31G*; LANL2DZ; SDD-1266.07421427; Eh
Results 11-20 of 9200 (Search time: 0.001 seconds).