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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg1-Dec-2017/Mechanisms/OH_Insertion/Bimetallic/TS_FC_2Al/Scan2D Scan2DGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPM6--0.970058030316; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/OH_Insertion/Bimetallic/TS_FC_2Al/Scan2D/FAIL FAILGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPM6--0.919379165136; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/No_Al/Uncatalyzed/TS/Scan2 Scan2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPM6--0.217608961065; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/TS_PM6 TS_PM6González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPM6--0.965854689372; Eh
thumbnail.jpeg31-Jul-2015/Butylamine/Catalyzed/TBD/Scan ScanGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization StructureRPM6--0.280438686170; Eh
Login required24-Jul-2019/pm6/propylene_carbonate tmabrGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPM6VSTO-6G ZDO-
Login required24-Jul-2019/pm6/propylene_carbonate hemicarbonateGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPM6VSTO-6G ZDO-0.402189358054; Eh
Login required24-Jul-2019/pm6/propylene_carbonate ts1Garay Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPM6VSTO-6G ZDO-0.348540700327; Eh
Login required24-Jul-2019/pm6/toluene hemicarbonateGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPM6VSTO-6G ZDO-0.366830278408; Eh
Login required24-Jul-2019/pm6/toluene br_anionGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPM6VSTO-6G ZDO-0.135334432510; Eh
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