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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg9-Dec-2021ch3cooch3-ash2-ts_6311+Gd_aqMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G(D)-2505.63186369; Eh
thumbnail.jpeg9-Dec-2021ch3cooch3-ash2-ts_6311+Gd_ch2cl2Morán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G(D)-2505.62197711; Eh
Login required26-Feb-2024ch3cooch3-bpin-ts_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G(D)-522.522833484; Eh
thumbnail.jpeg9-Dec-2021ch3cooch3-br-ts_6311+Gd_aqMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G* GENECP-281.791231265; Eh
thumbnail.jpeg9-Dec-2021ch3cooch3-br-ts_6311+Gd_ch2cl2Morán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G* GENECP-281.780778416; Eh
thumbnail.jpeg9-Dec-2021ch3cooch3-c6h5-ts_6311+Gd_aqMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G(D)-500.212680738; Eh
thumbnail.jpeg9-Dec-2021ch3cooch3-c6h5-ts_6311+Gd_ch2cl2Morán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G(D)-500.209229006; Eh
Login required26-Feb-2024ch3cooch3-cch-ts_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Single point Structure-6-311+G(D)-345.236219247; Eh
thumbnail.jpeg9-Dec-2021ch3cooch3-cf3-ts_6311+Gd_aqMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G(D)-606.290820161; Eh
thumbnail.jpeg9-Dec-2021ch3cooch3-cf3-ts_6311+Gd_ch2cl2Morán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G(D)-606.283299685; Eh
Login required26-Feb-2024ch3cooch3-ch3-ts_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G(D)-308.360261200; Eh
thumbnail.jpeg9-Dec-2021ch3cooch3-cl-ts_6311+Gd_aqMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G(D)-728.844207580; Eh
thumbnail.jpeg9-Dec-2021ch3cooch3-cl-ts_6311+Gd_ch2cl2Morán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G(D)-728.832717049; Eh
thumbnail.jpeg9-Dec-2021ch3cooch3-cn-ts_6311+Gd_aqMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G(D)-361.432577414; Eh
thumbnail.jpeg9-Dec-2021ch3cooch3-cn-ts_6311+Gd_ch2cl2Morán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G(D)-361.423118788; Eh
Login required26-Feb-2024ch3cooch3-co-ts_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G(D)-381.687128081; Eh
thumbnail.jpeg9-Dec-2021ch3cooch3-cooch3-ts_6311+Gd_aqMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G(D)-497.154573425; Eh
thumbnail.jpeg9-Dec-2021ch3cooch3-cooch3-ts_6311+Gd_ch2cl2Morán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G(D)-497.135254883; Eh
thumbnail.jpeg9-Dec-2021ch3cooch3-f-ts_6311+Gd_aqMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G(D)-368.472834792; Eh
thumbnail.jpeg9-Dec-2021ch3cooch3-f-ts_6311+Gd_ch2cl2Morán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G(D)-368.459628474; Eh