1. Institute of Chemical Research of Catalonia

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Showing results 1 to 20 of 719  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg21-Aug-202417O-NMR_A-α-AsV3W9O40Buils, JordiAMS; 2021.101; r94406Single point NMROPBETZP-460.104500; eV
thumbnail.jpeg21-Aug-202417O-NMR_B-α-AsV3W9O39Buils, JordiAMS; 2021.101; r94406Single point NMROPBETZ2P-462.009189; eV
thumbnail.jpeg21-Aug-202417O_NMR_(AsW9O33)2(VO)3Buils, JordiAMS; 2021.101; r94406Single point NMROPBETZP-801.895022; eV
thumbnail.jpeg21-Aug-2024183W-NMR_A-α-AsV3W9O40Buils, JordiAMS; 2021.101; r94406Single point NMROPBETZP-460.104500; eV
thumbnail.jpeg21-Aug-2024183W-NMR_B-α-AsV3W9O39Buils, JordiAMS; 2021.101; r94406Single point NMROPBETZP-455.214001; eV
thumbnail.jpeg21-Aug-2024183W_NMR_(AsW9O33)2(VO)3Buils, JordiAMS; 2021.101; r94406Single point NMROPBETZP-801.895022; eV
thumbnail.jpeg21-Aug-202451V-NMR_A-α-AsV3W9O40Buils, JordiAMS; 2021.101; r94406Single point NMROPBETZP-460.104500; eV
thumbnail.jpeg21-Aug-202451V-NMR_B-α-AsV3W9O39Buils, JordiAMS; 2021.101; r94406Single point NMROPBETZP-455.214001; eV
thumbnail.jpeg21-Aug-202451V_NMR_(AsW9O33)2(VO)3Buils, JordiAMS; 2021.101; r94406Single point NMROPBETZP-801.895022; eV
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
Showing results 1 to 20 of 719  next >