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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg25-Nov-2016/7_membered_lactone/Optimisations TS_1Bandeira, NunoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM06--1111.13825847; Eh
thumbnail.jpeg25-Nov-2016/7_membered_lactone/Optimisations TS_2Bandeira, NunoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM06--1111.17772850; Eh
thumbnail.jpeg25-Nov-2016/Gamma_butirolactone/Optimisations TS_2Bandeira, NunoGaussian; 09; EM64L-G09RevC.01Geometry optimization TSRM06--1032.59178744; Eh
thumbnail.jpeg25-Nov-2016/Gamma_butirolactone/Optimisations TS1Bandeira, NunoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM06--1032.55983480; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/M06 M06González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM06--2102.65822063; Eh
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