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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-Sep-2016/Cs8_Ta6 Optimization_and_FrequenciesSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--1933.68759278; Eh
thumbnail.jpeg17-Oct-2016/Dimer/Al_Cl_I/Poly/TS_p TS_pGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D36-311G**-3178.70340236; Eh
thumbnail.jpeg17-Oct-2016/Dimer/Al_Cl_I/Insertion/Extra/Scans/Scan2/Tests 3González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D36-31G*-2868.26391288; Eh
thumbnail.jpeg25-Nov-2016/7_membered_lactone/Optimisations TS_1Bandeira, NunoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM06--1111.13825847; Eh
thumbnail.jpeg19-Sep-2016/Cs1_Ta6 Optimization_and_FrequenciesSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--1792.83021916; 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.jpeg17-Oct-2016/Dimer/Al_Me_Cl/Insertion/TS2 TS2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D36-311G**-3171.63059515; Eh
thumbnail.jpeg17-Oct-2016/Dimer/Al_Cl_Cl/Insertion/TS3 TS3González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D36-311G**-2872.52326099; Eh
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