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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg1-Dec-2017/Extra_Calculations/TS_PM6 TS_PM6González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPM6--0.965854689372; Eh
Login required10-Jan-2020ts1Garay Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPM6VSTO-6G ZDO-0.348540700327; Eh
Login required10-Jan-2020ts2Garay Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPM6VSTO-6G ZDO-0.379602736796; Eh
Login required10-Jan-2020TS2_PM6_tolGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPM6VSTO-6G ZDO-0.237927384456; Eh
Login required10-Jan-2020TS1_PM6_tolGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPM6VSTO-6G ZDO-0.214587867258; Eh
Login required8-Oct-2019/Racemization/TMA_Cat/PM6/TS2 TS2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPM6VSTO-6G ZDO-0.298806546859; Eh
Login required24-Jul-2019/pm6/toluene ts2Garay Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPM6VSTO-6G ZDO-0.351872450473; Eh
Login required24-Jul-2019/pm6/toluene ts1Garay Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPM6VSTO-6G ZDO-0.320977727745; Eh
Login required8-Oct-2019/Racemization/TMA_Cat/PM6/TS1 TS1González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPM6VSTO-6G ZDO-0.299241736265; Eh
Login required24-Jul-2019/pm6/propylene_carbonate ts2Garay Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPM6VSTO-6G ZDO-0.379602736796; Eh
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