Browsing by Subject Alcohols

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Showing results 1 to 20 of 1795  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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
thumbnail.jpeg1-Dec-2017/Extra_Calculations/Alcohol_AcidityAnalysis/Hydronium HydroniumGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--76.8258527410; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/Alcohol_AcidityAnalysis/Hydroxide HydroxideGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--75.8498961213; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/Alcohol_AcidityAnalysis/IC ICGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--1838.32769467; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/Alcohol_AcidityAnalysis/Water WaterGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--76.4308087528; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/Aldehyde AldehydeGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD--2026.84787983; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/Aldehyde/Int IntGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--2026.94676310; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/Aldehyde/Int/No_H No_HGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--2026.92874871; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/CCSD/IC ICGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point Structure---1828.29113506; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/CCSD/TS TSGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point Structure---2091.97714525; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/CyclohexeneOx_Tests/Al_OH2 Al_OH2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD--1646.43417906; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/CyclohexeneOx_Tests/Before BeforeGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--2220.09532079; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/CyclohexeneOx_Tests/Before/Scan2 Scan2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--2220.10322495; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/CyclohexeneOx_Tests/Before/Scan2/Frozen_OH Frozen_OHGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--2220.10343000; Eh