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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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.jpeg26-Sep-2016/Silver Adduct_CBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g(d); lanl2dz-1804.21136682; Eh
Login required18-Apr-2017/wB97xD TS2_without_OPh_monoMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XDLanL2DZ; 6-311G**-1548.54463487; 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.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
Login required18-Apr-2017/B3LYP adductMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--1056.14943309; Eh
thumbnail.jpeg21-Jul-2017Int4jde Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31G*; SDD-1214.20302088; Eh
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