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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/M062X/IC ICGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X--1838.18506878; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/M06_2X_Tests/TS_M062X TS_M062XGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X--2103.15659843; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/M062X/TS TSGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM062X--2103.15716984; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/M062X/Reactants/CO2 CO2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X--188.572162436; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/M062X/Reactants/Water WaterGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X--76.4198262053; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/M06_2X_Tests/Glycidol GlycidolGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X--268.296266125; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/M06_2X_Tests/CO2 CO2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X--188.572151701; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/M06_2X_Tests/Al AlGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X--1569.85395513; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/M062X/Reactants/Al AlGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X--1569.85435603; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/M06_2X_Tests/Water WaterGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X--76.4198168837; Eh
Results 1-10 of 12 (Search time: 0.0 seconds).