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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg9-Dec-2021ch3nh3-sch2ch3-ts_6311+Gd_ch2cl2Morán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G(D)-573.917245240; Eh
thumbnail.jpeg9-Dec-2021ch3nh3-sch3-ts_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G(D)-534.588225108; Eh
thumbnail.jpeg9-Dec-2021ch3nh3-sch3-ts_6311+Gd_ch2cl2Morán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G(D)-534.590281745; Eh
thumbnail.jpeg9-Dec-2021ch3nh3-seh-ts_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G(D)-2498.61497090; Eh
thumbnail.jpeg9-Dec-2021ch3nh3-seh-ts_6311+Gd_ch2cl2Morán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G(D)-2498.61396613; Eh
thumbnail.jpeg9-Dec-2021ch3nh3-sh-ts_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G(D)-495.273143834; Eh
thumbnail.jpeg9-Dec-2021ch3nh3-sh-ts_6311+Gd_ch2cl2Morán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G(D)-495.274639833; Eh
Login required26-Feb-2024ch3nh3-sime3-ts_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G(D)-505.708749387; Eh
thumbnail.jpeg9-Dec-2021ch3nh3_6311+Gd_aqMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311+G(D)-96.3590145011; Eh
thumbnail.jpeg9-Dec-2021ch3nh3_6311+Gd_ch2cl2Morán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311+G(D)-96.3508744087; Eh
Login required26-Feb-2024ch3nhc-br-ts_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G* GENECP-262.821630600; Eh
Login required26-Feb-2024ch3nhc-c6h5-ts_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G(D)-481.253892498; Eh
Login required26-Feb-2024ch3nhc-cooch3-ts_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G(D)-478.116891983; Eh
Login required26-Feb-2024ch3nhc-hcoo-ts_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G(D)-513.993116175; Eh
Login required26-Feb-2024ch3nhc-i-ts_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G* GENECP-261.038724042; Eh
Login required26-Feb-2024ch3nhc-nh3-ts_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G(D)-306.059593054; Eh
Login required26-Feb-2024ch3nhc-oTf-ts_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G(D)-1211.27047325; Eh
Login required26-Feb-2024ch3nhc-ph2-ts_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G(D)-592.161707734; Eh
Login required26-Feb-2024ch3nhc_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311+G(D)-249.555691452; Eh
Login required26-Feb-2024ch3nhc_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311+G(D)-249.547611411; Eh