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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg16-May-2018Au_mobility_a5Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationPBE--1980.83459657; eV
thumbnail.jpeg16-May-2018Au_mobility_a6Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationPBE--1983.81266948; eV
thumbnail.jpeg16-May-2018Au_mobility_a6_tsFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationPBE--1980.62896380; eV
thumbnail.jpeg6-Mar-2018Au_o-din3Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complexGeometry optimizationPBE--1996.98232564; eV
thumbnail.jpeg6-Mar-2018Au_o-din4Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complexGeometry optimizationPBE--1986.92007108; eV
thumbnail.jpeg6-Mar-2018Au_ohFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complexGeometry optimizationPBE--2017.11276690; eV
thumbnail.jpeg6-Mar-2018Au_oh2Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complexGeometry optimizationPBE--2024.12144948; eV
thumbnail.jpeg6-Mar-2018Au_pristineFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complexGeometry optimizationPBE--2006.74061097; eV
thumbnail.jpeg6-Mar-2018Au_rol1_din2Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complexGeometry optimizationPBE--1989.99244338; eV
thumbnail.jpeg6-Mar-2018Au_rol3Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complexGeometry optimizationPBE--1969.07095282; eV
thumbnail.jpeg6-Sep-2022/Au_vacancies Au(111)_1vacMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--222.45007737; eV
thumbnail.jpeg6-Sep-2022/Au_vacancies Au(520)_1vac_aMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--170.96259573; eV
thumbnail.jpeg6-Sep-2022/Au_vacancies Au(5210)_1vac_bMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--171.00063995; eV
thumbnail.jpeg18-Sep-2019AuClFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--3.61649650; eV
thumbnail.jpeg6-Mar-2018AuCl_din3Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complexGeometry optimizationPBE--1996.44425136; eV
thumbnail.jpeg6-Mar-2018AuCl_din4Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complexGeometry optimizationPBE--1986.21285521; eV
thumbnail.jpeg6-Mar-2018AuCl_epoFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complexGeometry optimizationPBE--2015.56841988; eV
thumbnail.jpeg6-Mar-2018AuCl_epo2Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complexGeometry optimizationPBE--2019.90289097; eV
thumbnail.jpeg6-Mar-2018AuCl_graFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complexGeometry optimizationPBE--2008.81196276; eV
thumbnail.jpeg6-Mar-2018AuCl_h-rol1_din2Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complexGeometry optimizationPBE--1999.21099985; eV