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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg16-Oct-2020/Au_Cp XaArmengol i Relats, HelenaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPGENECP-
thumbnail.jpeg16-Oct-2020/Au_Cp XbArmengol i Relats, HelenaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPGENECP-
thumbnail.jpeg16-Oct-2020/Au_Cp XIaArmengol i Relats, HelenaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPGENECP-
thumbnail.jpeg16-Oct-2020/Au_Cp XIbArmengol i Relats, HelenaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPGENECP-
thumbnail.jpeg16-Oct-2020/Au_Cp XIIaArmengol i Relats, HelenaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPGENECP-
thumbnail.jpeg16-Oct-2020/Au_Cp XIIbArmengol i Relats, HelenaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPGENECP-
thumbnail.jpeg6-Mar-2018Au_din3Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complexGeometry optimizationPBE--1992.29794914; eV
thumbnail.jpeg6-Mar-2018Au_din4Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complexGeometry optimizationPBE--1983.85840734; eV
thumbnail.jpeg6-Mar-2018Au_epoFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complexGeometry optimizationPBE--2011.57995662; eV
thumbnail.jpeg6-Mar-2018Au_epo2Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complexGeometry optimizationPBE--2015.84146967; eV
thumbnail.jpeg28-Mar-2019/Au_facets (100)Morales-Vidal, Jordivasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationDFT--221.73654385; eV
thumbnail.jpeg28-Mar-2019/Au_facets (110)Morales-Vidal, Jordivasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationDFT--257.10802636; eV
thumbnail.jpeg28-Mar-2019/Au_facets (111)Morales-Vidal, Jordivasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationDFT--226.96814030; eV
thumbnail.jpeg28-Mar-2019/Au_facets (32-1)Morales-Vidal, Jordivasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationDFT--222.08543396; eV
thumbnail.jpeg28-Mar-2019/Au_facets (321)Morales-Vidal, Jordivasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationDFT--222.08596613; eV
thumbnail.jpeg24-Aug-2022/Au_facets (52-1)Morales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--167.08391424; eV
thumbnail.jpeg24-Aug-2022/Au_facets (520)Morales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--174.90743579; eV
thumbnail.jpeg24-Aug-2022/Au_facets (521)Morales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--167.08379224; eV
thumbnail.jpeg6-Mar-2018Au_graFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complexGeometry optimizationPBE--2005.40257015; eV
thumbnail.jpeg6-Mar-2018Au_h-rol1_din2Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complexGeometry optimizationPBE--1994.59158603; eV