Browsing by Subject Alcohols

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Showing results 1 to 20 of 1817  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-May-20205MCC-Int2_(and_TBD-H(+))Villar-Yanez, AlbaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRwB97XD6-311G(D,P)-1776.00730607; Eh
thumbnail.jpeg19-May-20205MCC-Int_(and_TBD-H(+))Villar-Yanez, AlbaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRwB97XD6-311G(D,P)-1397.14245263; Eh
thumbnail.jpeg19-May-20205MCC-O-2_(with_TBD-H(+)_and_AcIm)Villar-Yanez, AlbaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRwB97XD6-311G(D,P)-1776.02135116; Eh
thumbnail.jpeg19-May-20205MCC-O_(and_TBD-H(+))Villar-Yanez, AlbaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRwB97XD6-311G(D,P)-1397.15501828; Eh
thumbnail.jpeg19-May-20205MCC-OAc_(with_TBD_and_Im-H)Villar-Yanez, AlbaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRwB97XD6-311G(D,P)-1776.02885944; Eh
thumbnail.jpeg19-May-20205MCC-OH_(and_TBD)Villar-Yanez, AlbaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRwB97XD6-311G(D,P)-1397.16040105; Eh
thumbnail.jpeg19-May-20206MCC-Int1_(and_TBD-H(+))Villar-Yanez, AlbaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRwB97XD6-311G(D,P)-1397.14615689; Eh
thumbnail.jpeg19-May-20206MCC-Int2_(and_TBD-H(+))Villar-Yanez, AlbaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRwB97XD6-311G(D,P)-1776.01727014; Eh
thumbnail.jpeg19-May-20206MCC-O-1_(and_TBD-H(+))Villar-Yanez, AlbaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRwB97XD6-311G(D,P)-1397.14243556; Eh
thumbnail.jpeg19-May-20206MCC-O-2_(with_TBD-H(+)_and_AcIm)Villar-Yanez, AlbaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRwB97XD6-311G(D,P)-1776.01684527; Eh
thumbnail.jpeg19-May-20206MCC-OAc_(with_TBD_and_Im-H)Villar-Yanez, AlbaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRwB97XD6-311G(D,P)-1776.03950672; Eh
thumbnail.jpeg19-May-20206MCC-OH_(and_TBD)Villar-Yanez, AlbaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRwB97XD6-311G(D,P)-1397.15783113; Eh
thumbnail.jpeg19-May-2020AcImVillar-Yanez, AlbaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRwB97XD6-311G(D,P)-378.857579692; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/Alcohol_AcidityAnalysis/Catalyst CatalystGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--1569.97320317; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/Alcohol_AcidityAnalysis/Ep_Alkoxide Ep_AlkoxideGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--267.774330709; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/Alcohol_AcidityAnalysis/Free_Alkoxide Free_AlkoxideGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--1838.30234736; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/Alcohol_AcidityAnalysis/Free_Alkoxide/FAIL FAILGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point Structure---1838.32577666; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/Alcohol_AcidityAnalysis/Free_Alkoxide/Frozen FrozenGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--1838.27126818; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/Alcohol_AcidityAnalysis/Glycidol GlycidolGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--268.320420768; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/Alcohol_AcidityAnalysis/H_Cat H_CatGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--1570.38891645; Eh