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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg20-Nov-2021simnh2-pdph3Morán, LucíaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31+G* SDD GENECP-698.545399667; Eh
thumbnail.jpeg30-Sep-2021/Water/TS_water ch3ooh-c6h5-ts_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G(D)-422.648516415; Eh
thumbnail.jpeg30-Sep-2021/Water/TS_water ch3ooh-oTs-ts_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G(D)-1085.98005338; Eh
thumbnail.jpeg30-Sep-2021/Water/TS_water ch3ooh-nch3-ts_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G(D)-365.409457616; Eh
thumbnail.jpeg30-Sep-2021/Water/TS_water ch3ooh-cf3-ts_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G(D)-528.725445019; Eh
thumbnail.jpeg30-Sep-2021/Water/TS_water ch3ooh-sch3-ts_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G(D)-629.146706245; Eh
thumbnail.jpeg30-Sep-2021/Water/TS_water ch3ooh-nh2-ts_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G(D)-246.935731535; Eh
thumbnail.jpeg30-Sep-2021/Water/TS_water ch3ooh-cn-ts_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G(D)-283.863055056; Eh
thumbnail.jpeg30-Sep-2021/Water/TS_water ch3ooh-nh3-ts_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G(D)-247.456192865; Eh
thumbnail.jpeg30-Sep-2021/Water/TS_water ch3ooh-sh-ts_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYP6-311+G(D)-589.831178423; Eh
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