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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg30-Sep-2021/Water/TS_water ch3nch33-nch33_6311+Gd-1Morán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311+G(D)-388.844326311; Eh
thumbnail.jpeg30-Sep-2021/Water/TS_water ch3cl-f-ts_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311+G(D)-600.180757879; Eh
thumbnail.jpeg30-Sep-2021/Water/adducts_water/add_ch3cn ch3cn-nch33_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYP6-311+G(D)-307.140907243; Eh
thumbnail.jpeg30-Sep-2021/Water/adducts_water/add_ch3cn ch3cn-sch2ch3_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311+G(D)-610.387591114; Eh
thumbnail.jpeg30-Sep-2021/Water/TS_water ch3cl-cl-ts_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311+G(D)-960.535750606; Eh
thumbnail.jpeg30-Sep-2021/Water/adducts_water/add_ch3c6h5 ch3c6h5-Ts_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311+G(D)-1166.76546020; Eh
thumbnail.jpeg30-Sep-2021/Water/adducts_water/add_ch3c6h5 ch3c6h5-sch3_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311+G(D)-709.897042441; Eh
thumbnail.jpeg30-Sep-2021/Water/adducts_water/add_ch3c6h5 ch3c6h5-oh_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311+G(D)-347.607489959; Eh
thumbnail.jpeg30-Sep-2021/Water/adducts_water/add_ch3c6h5 ch3c6h5-sh_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311+G(D)-670.589312347; Eh
thumbnail.jpeg30-Sep-2021/Water/adducts_water/add_ch3sch3 ch3sch3-sch3_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311+G(D)-916.323863456; Eh
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