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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg3-Feb-2017TS1-H2O_gasFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point MinimumONIOM; M062X; UFF--1059.67291675; Eh
thumbnail.jpeg3-Feb-2017D_gasFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point MinimumONIOM; M062X; UFF--983.351838610; Eh
thumbnail.jpeg3-Feb-2017E_gasFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point MinimumONIOM; M062X; UFF--983.345688212; Eh
thumbnail.jpeg3-Feb-2017F_gasFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point MinimumONIOM; M062X; UFF--983.330405137; 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/No_Al/Water_Catalyzed/Scans/Scan_2Water_CC/Frozen FrozenGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point Minimum---877.857643414; 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/Alternative_Mechanisms/Open_Ligand/Scan_CC/Zoom ZoomGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point MinimumRwB97XD--2026.89080534; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/No_Al/Uncatalyzed/TS/Scan3 Scan3González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point Minimum---0.240490983932; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/OH_Insertion/Monometallic/Scans/Scan_Isomerisation2 Scan_Isomerisation2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point Minimum---2026.43691146; Eh
Results 1-10 of 26 (Search time: 0.001 seconds).