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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.jpeg26-Jan-2017OHFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G*-75.9476898532; Eh
thumbnail.jpeg27-Feb-2019OH-1Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G*-75.9476898532; Eh
thumbnail.jpeg5-Nov-2018_OH-static_b_1Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--177.73536103; eV
thumbnail.jpeg5-Nov-2018_OH-static_b_2Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--177.70318462; eV
thumbnail.jpeg5-Nov-2018_OH-static_b_3Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--177.72215705; eV
thumbnail.jpeg5-Nov-2018_OH-static_b_4Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--177.66569928; eV
thumbnail.jpeg5-Nov-2018_OH-static_b_5Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--177.62375093; eV
thumbnail.jpeg5-Nov-2018_OH-static_b_6Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--177.83227935; eV
thumbnail.jpeg5-Nov-2018_OH-static_b_7Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--177.50764770; eV