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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-May-2022/CuAg Ag(111)-3x3-COCODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--124.12307763; eV
thumbnail.jpeg30-Sep-2021/DCM/adducts_DCM/add_ch3sch3 ch3sch3-sh_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311+G(D)-877.014753544; Eh
thumbnail.jpeg5-May-20204T-red-COOH-site-15Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1868.02318197; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-Clean-U-5_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--219.50933682; eV
thumbnail.jpeg18-Feb-2021/o_Nitrotoluene Py_Add_ProdGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-670.503948910; Eh
thumbnail.jpeg18-Feb-2021/o_Nitrotoluene tBuOHGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-233.678181370; Eh
thumbnail.jpeg28-May-2022/CuAg Ag(111)-3x3-CHCODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--121.34285554; eV
thumbnail.jpeg28-May-2022/CuAg Ag(111)-3x3-CH2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--108.40049659; eV
thumbnail.jpeg28-May-2022/CuAg Ag(111)-3x3-CH3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--113.20400421; eV
thumbnail.jpeg28-May-2022/CuAg Ag(111)-3x3-COHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--110.89007439; eV
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