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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg21-Jul-2017TS(6-9)hde Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31G*; SDD-1137.98765919; Eh
thumbnail.jpeg19-Jul-2017/Methyl_substituent_(R=Me) I3-MeMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLANL2DZ; 6-31G(d)-2233.82212634; Eh
thumbnail.jpeg21-Jul-2017TS(5-6)dde Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31G*; LANL2DZ; SDD-1266.02090502; Eh
thumbnail.jpeg21-Jul-2017TS(4ij-4j)de Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31G*; SDD-1214.17678014; Eh
thumbnail.jpeg19-Jul-2017/Hydrogen_substituent_(R=H)/Single_Points_Calculations I9-SP-HMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPLANL2DZ; 6-311++G(d,p)-2194.93834582; 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.jpeg3-Feb-2017TS1_gasFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization TSONIOM; M062X; UFF--983.264095149; Eh
thumbnail.jpeg21-Jul-2017Int3bde Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31G*; SDD-1253.50025494; Eh
thumbnail.jpeg26-Sep-2016/Gold Adduct_B_goldBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g(d); lanl2dz-1793.92650156; Eh
thumbnail.jpeg20-Jul-2017MECP2t-MeMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPLANL2DZ; 6-31G(d)-2233.80620109; Eh
Results 21-30 of 9200 (Search time: 0.002 seconds).