Browsing by Subject oxidation

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Showing results 1 to 8 of 8
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg23-Oct-2017/Subs_Diol/Chelate_Diol_Freq Chelate_Diol_FreqGonzález Fabra, JoanADF; 2016Single point MinimumDFTTZ2P-
thumbnail.jpeg23-Oct-2017/Subs_Diol/Diol DiolGonzález Fabra, JoanADF; 2016Geometry optimization MinimumDFTTZ2P-
thumbnail.jpeg23-Oct-2017/Subs_Diol/Guess_TS Guess_TSGonzález Fabra, JoanADF; 2016Single point TSDFTTZ2P-
thumbnail.jpeg23-Oct-2017/Subs_Diol/Product ProductGonzález Fabra, JoanADF; 2016Geometry optimization TSDFTTZ2P-
thumbnail.jpeg23-Oct-2017/Subs_Diol/Scan ScanGonzález Fabra, JoanADF; 2016Single pointDFTTZP-
thumbnail.jpeg23-Oct-2017/Subs_Diol/TS_CC TS_CCGonzález Fabra, JoanADF; 2016TSDFTTZ2P-
thumbnail.jpeg23-Oct-2017/Subs_Diol/TS_CC/Freq FreqGonzález Fabra, JoanADF; 2016Single point TSDFTTZ2P-
thumbnail.jpeg23-Oct-2017/Subs_Diol/V_Product V_ProductGonzález Fabra, JoanADF; 2016Geometry optimizationDFTTZP-