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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/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/Water WaterGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X--76.4198262053; 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/IC ICGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X--1838.18506878; Eh
Login required8-Oct-2019/Decarboxylation/M06_2X/Int IntGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM062X6-311G(D,P)-456.777829265; Eh
Login required8-Oct-2019/Racemization/TMA_Cat/M06_2X/Ensemble_Oriented Ensemble_OrientedGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X6-311G(D,P)-631.355030611; Eh
Login required8-Oct-2019/Racemization/TMA_Cat/M06_2X/GC_R GC_RGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X6-311G(D,P)-456.902150062; Eh
Login required8-Oct-2019/Decarboxylation/M06_2X/TS/Before BeforeGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X6-311G(D,P)-456.902119692; Eh
Login required8-Oct-2019/Racemization/TMA_Cat/M06_2X/TMA TMAGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X6-311G(D,P)-174.431219736; Eh
Login required8-Oct-2019/Racemization/TMA_Cat/M06_2X/TS1/After AfterGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X6-311G(D,P)-631.356418435; Eh
Results 51-60 of 68 (Search time: 0.002 seconds).