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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 required8-Oct-2019/Racemization/TMA_Cat/PM6/Ensemble_Oriented Ensemble_OrientedGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPM6VSTO-6G ZDO-0.305796171352; Eh
Login required8-Oct-2019/Racemization/TMA_Cat/PM6/TS1/Before BeforeGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPM6VSTO-6G ZDO-0.299247180580; Eh
Login required8-Oct-2019/Racemization/TMA_Cat/PM6/TS2/Freq2 Freq2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRPM6VSTO-6G ZDO-0.298888571472; Eh
Login required8-Oct-2019/Racemization/TMA_Cat/PM6/GC_R GC_RGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPM6VSTO-6G ZDO-0.287457266542; Eh
Login required8-Oct-2019/Racemization/TMA_Cat/PM6/TS2/Freq FreqGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRPM6VSTO-6G ZDO-0.298806546851; Eh
Results 1-10 of 16 (Search time: 0.0 seconds).