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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg21-Jul-2017TS(5i-5k)de Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31G*; SDD-1214.18744554; Eh
thumbnail.jpeg21-Jul-2017TS(2-4)cde Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31G*; LANL2DZ; SDD-1266.01129874; Eh
thumbnail.jpeg26-Sep-2016/Gold ATS1_Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D6-31g(d); lanl2dz-1793.92089820; Eh
thumbnail.jpeg21-Jul-2017TS(2-4)hde Orbe, M. ElenaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRM066-31G*; SDD-1137.96864593; Eh
thumbnail.jpeg19-Jul-2017/Methyl_substituent_(R=Me) TS6-MeMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLANL2DZ; 6-31G(d)-2233.83977928; Eh
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.jpeg21-Jul-2017TS(5-8)ide Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31G*; SDD-1214.20071358; Eh
thumbnail.jpeg21-Jul-2017TS(6-9)hde Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31G*; SDD-1137.98765919; Eh
thumbnail.jpeg21-Jul-2017TS(5-6)dde Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31G*; LANL2DZ; SDD-1266.02090502; Eh
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