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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/M06/Reactants/Water WaterGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06--76.4160181986; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/M06/Reactants/CO2 CO2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06--188.556591411; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/M06 M06González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM06--2102.65822063; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/M06/Reactants/Glycidol GlycidolGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06--268.243594098; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/M06/Reactants/Al AlGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06--1569.43337974; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/M06/IC ICGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06--1837.70507258; Eh
thumbnail.jpeg13-Jul-2018/M06_calculations bh_TS_c1_4Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRM066-311++G**-1816.63883838; Eh
thumbnail.jpeg13-Jul-2018/M06_calculations bh_TS_c4_c5Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRM066-311++G**-1699.53499722; Eh
thumbnail.jpeg13-Jul-2018/M06_calculations bh_TS_3reFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRM066-311++G**-1508.38296761; Eh
thumbnail.jpeg13-Jul-2018/M06_calculations bh_c6Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRM066-311++G**-1621.29321850; Eh
Results 1-10 of 120 (Search time: 0.002 seconds).