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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg16-May-2018AuCl_mobility_b5Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationPBE--1990.16359759; eV
thumbnail.jpeg16-May-2018AuCl_mobility_b6Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationPBE--1985.92753946; eV
thumbnail.jpeg16-May-2018AuCl_mobility_b6_tsFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationPBE--1985.92753946; eV
thumbnail.jpeg16-May-2018AuCl_mobility_b7Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationPBE--1986.13812281; eV
thumbnail.jpeg6-Mar-2018AuCl_o-din3Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complexGeometry optimizationPBE--2001.28633057; eV
thumbnail.jpeg6-Mar-2018AuCl_o-din4Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complexGeometry optimizationPBE--1990.25206391; eV
thumbnail.jpeg6-Mar-2018AuCl_ohFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complexGeometry optimizationPBE--2021.19619961; eV
thumbnail.jpeg6-Mar-2018AuCl_oh2Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complexGeometry optimizationPBE--2028.15745741; eV
thumbnail.jpeg6-Mar-2018AuCl_pristineFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complexGeometry optimizationPBE--2011.07628655; eV
thumbnail.jpeg6-Mar-2018AuCl_rol1_din2Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complexGeometry optimizationPBE--1993.95812783; eV
thumbnail.jpeg6-Mar-2018AuCl_rol3Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complexGeometry optimizationPBE--1972.78388442; eV
thumbnail.jpeg13-Dec-2021AuCoO-2_90COChuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--368.83507511; eV
thumbnail.jpeg13-Dec-2021AuCoO-3_15COChuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--363.91872057; eV
thumbnail.jpeg23-Nov-2021AuCoO2_90H2OChuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexSingle pointDFT--
thumbnail.jpeg15-Nov-2021AuCoO5_98Chuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexSingle pointDFT--
thumbnail.jpeg15-Nov-2021AuCoO5_98small_ZChuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexSingle pointDFT--
thumbnail.jpeg15-Nov-2021AuCoOmedChuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--403.33273487; eV
thumbnail.jpeg15-Nov-2021AuCoOmed5_98_ZChuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexSingle pointDFT--
thumbnail.jpeg15-Nov-2021AuCoOmed_2Ovac_ZChuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexSingle pointDFT--
thumbnail.jpeg15-Nov-2021AuCoOsmallChuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexSingle pointDFT--