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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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, 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, 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, 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, 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, Jordivasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationDFT--222.08596613; 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
thumbnail.jpeg6-Mar-2018Au_h-rol3Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complexGeometry optimizationPBE--1982.47562937; eV
thumbnail.jpeg6-Mar-2018Au_keto2Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complexGeometry optimizationPBE--1975.11975632; eV
thumbnail.jpeg6-Mar-2018Au_keto4Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complexGeometry optimizationPBE--1951.17592993; eV
thumbnail.jpeg16-May-2018Au_mobility_a1Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationPBE--1992.29786651; eV
thumbnail.jpeg16-May-2018Au_mobility_a1_tsFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationPBE--1991.43681141; eV
thumbnail.jpeg16-May-2018Au_mobility_a2Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationPBE--1991.80807123; eV
thumbnail.jpeg16-May-2018Au_mobility_a3Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationPBE--2006.72983107; eV
thumbnail.jpeg16-May-2018Au_mobility_a3_tsFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationPBE--2006.80078350; eV
thumbnail.jpeg16-May-2018Au_mobility_a4Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationPBE--1986.87076660; eV
thumbnail.jpeg16-May-2018Au_mobility_a4_intFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationPBE--1985.95735224; eV
thumbnail.jpeg16-May-2018Au_mobility_a4_tsFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationPBE--1985.57511630; eV
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