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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg14-Sep-2016O-t_13L_001Capdevila, Marçalvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---1291.91867127; eV
thumbnail.jpeg14-Sep-2016O-t_13L_105Capdevila, Marçalvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---1287.49615937; eV
thumbnail.jpeg14-Sep-2016O-t_13L_136Capdevila, Marçalvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---1286.60596086; eV
thumbnail.jpeg14-Sep-2016O-t_13L_198Capdevila, Marçalvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---1280.26383946; eV
thumbnail.jpeg13-Jul-2018O2Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-150.299476879; Eh
thumbnail.jpeg30-Aug-2018O2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUBP866-31g(d)-150.327271826; Eh
thumbnail.jpeg9-May-2016O2Jover Modrego, JesúsGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumUPBEPBE--150.189324272; Eh
thumbnail.jpeg15-Oct-2018O2-t-m06lFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUM06L6-31+g(d)-150.314154363; Eh
thumbnail.jpeg15-Oct-2018O2-t-OPBEFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUOPBE6-31+g(d)-150.268525957; Eh
thumbnail.jpeg9-May-2016O2_VASPJover Modrego, Jesúsvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:49:02) gamma-onlyGeometry optimization---9.85271359; eV
thumbnail.jpeg16-Jul-2018OAcHFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311++g**-229.086275769; Eh
thumbnail.jpeg5-May-2020Odes-CuₘOₙ-site-1Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1841.87077807; eV
thumbnail.jpeg5-May-2020Odes-CuₘOₙ-site-1-sol-offDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complexGeometry optimizationDFT--1807.72347305; eV
thumbnail.jpeg5-May-2020Odes-CuₘOₙ-site-1-sol-onDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complexGeometry optimizationDFT--1810.32412631; eV
thumbnail.jpeg5-May-2020Odes-CuₘOₙ-site-10Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1957.35885801; eV
thumbnail.jpeg5-May-2020Odes-CuₘOₙ-site-10-sol-offDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complexGeometry optimizationDFT--1916.42815727; eV
thumbnail.jpeg5-May-2020Odes-CuₘOₙ-site-10-sol-onDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complexGeometry optimizationDFT--1918.02389901; eV
thumbnail.jpeg5-May-2020Odes-CuₘOₙ-site-11Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1957.35885801; eV
thumbnail.jpeg5-May-2020Odes-CuₘOₙ-site-11-sol-offDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complexGeometry optimizationDFT--1916.42815727; eV
thumbnail.jpeg5-May-2020Odes-CuₘOₙ-site-11-sol-onDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complexGeometry optimizationDFT--1918.02389901; eV