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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg30-Sep-2021/DCM/adducts_DCM/add_ch3cn ch3cn-sch2ch3_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311+G(D)-610.388097854; Eh
thumbnail.jpeg27-Jun-2023prodFA-ZGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G* GEN-1222.26202156; Eh
thumbnail.jpeg4-Sep-2023TSR3García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G* SDD GENECP-908.808785192; Eh
thumbnail.jpeg30-Sep-2021/DCM/adducts_DCM/add_ch3cf3 ch3cf3_f_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311+G(D)-477.710062052; Eh
thumbnail.jpeg18-Feb-2021/o_Nitrotoluene TS_Py_AdditionGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD6-311G(D,P)-670.494397986; Eh
thumbnail.jpeg18-Feb-2021/o_Nitrotoluene PeroxyformateGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-422.135940154; Eh
thumbnail.jpeg18-Feb-2021/p_Isopropyltoluene PyGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-248.259510233; Eh
thumbnail.jpeg28-May-2022/CuAg Ag(111)-3x3-O-CHCH2CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--142.75334460; eV
thumbnail.jpeg28-May-2022/CuAg Ag(111)-3x3-CH2CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--125.25438318; eV
thumbnail.jpeg28-May-2022/CuAg Ag(111)-3x3-OCHCH2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--129.36049653; eV
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