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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg3-Feb-2017TS1_gasFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization TSONIOM; M062X; UFF--983.264095149; Eh
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-2017H_gasFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; M062X; UFF--1059.74111348; Eh
thumbnail.jpeg3-Feb-2017E_gasFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point MinimumONIOM; M062X; UFF--983.345688212; Eh
thumbnail.jpeg3-Feb-2017TS2_gasFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization TSONIOM; M062X; UFF--983.258099066; Eh
thumbnail.jpeg3-Feb-2017TS3-H2O_gasFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; M062X; UFF--983.303119139; Eh
thumbnail.jpeg3-Feb-2017F_gasFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point MinimumONIOM; M062X; UFF--983.330405137; Eh
thumbnail.jpeg3-Feb-2017TS3_gas_Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; M062X; UFF--983.303119139; Eh
thumbnail.jpeg29-Sep-2017TSminor_e_gasFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization TSONIOM; wB97XD; UFFlanl2dz; 6-31+g(d)-3227.26689477; Eh
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