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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg1-Dec-2017/Mechanisms/No_Al/Water_Catalyzed/Scans/Scan_Water_CC2 Scan_Water_CC2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point Minimum---533.100216614; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/No_Al/Uncatalyzed/TS/Scan ScanGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point Minimum---0.235862618845; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/No_Al/Uncatalyzed/Scans/Scan_2_2 Scan_2_2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point Minimum---456.793279949; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/Side_Intermediates/HCarb_HBond_Ligand/Scan_CC/Zoom/Scan_2Coord Scan_2CoordGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point Minimum---2026.46936572; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/Alternative_Mechanisms/Open_Ligand/Scan_CC/Zoom ZoomGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point MinimumRwB97XD--2026.89080534; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh/Scan_2D/Scan_1D Scan_1DGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point Minimum---2026.84443987; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/OEp_Insertion/Monometallic/Methyl_Model/Scan_CC Scan_CCGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point Minimum---2141.64600488; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/OEp_Insertion/Monometallic/Methyl_Model/Scan_CC/Alter AlterGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point Minimum---2141.64545270; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Down/Scan_Down2/B97d3/Scan4_FAILGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point Minimum---2179.09489680; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Down/Scan_Down/wB97XD_FAILGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point Minimum---2179.27011698; Eh
Results 11-20 of 20 (Search time: 0.002 seconds).