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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg5-May-20206L-red-COOH-site-17Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1855.61720809; eV
thumbnail.jpeg5-May-20206L-red-COOH-site-16Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1855.70805172; eV
thumbnail.jpeg18-Feb-2021/Pyridine TS_Peroxo_BreakGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD6-311G(D,P)-670.360167623; Eh
thumbnail.jpeg18-Feb-2021/p_Isopropyltoluene CO2Garay Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-188.576847533; Eh
thumbnail.jpeg28-May-2022/CuAg Ag(111)-3x3-O-CHCH2COHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--149.09705840; eV
thumbnail.jpeg28-May-2022/CuAg Ag(111)-3x3-CHODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--112.10566492; eV
thumbnail.jpeg30-Nov-2022/Oxygen-vacancies/x-ZnZrOx-slab/m-ZnZrOx-1vac/Zn-subsurf-m-ZnZrOx-1vac m5-m-ZnZrOx-vac-s-12Morales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--432.23877861; eV
thumbnail.jpeg5-May-20206L-red-COOH-site-19Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1855.37240594; eV
thumbnail.jpeg5-May-20206L-red-COOH-site-18Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1855.37692845; eV
thumbnail.jpeg29-Jun-2020i211102García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--153.39973229; eV
Results 19501-19510 of 63315 (Search time: 0.023 seconds).