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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg8-Jan-2020/Energies_to_plot_Pourbaix_diagram/Energies_of_metal_phase/Energies_of_Fe AFM-PBE_Zhou, Yechengvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 03 2017 21:06:31) complexSingle pointDFT--10.64143808; eV
thumbnail.jpeg8-Jan-2020/Energies_to_plot_Pourbaix_diagram/Energies_of_metal_phase/Energies_of_Fe FM_HSEZhou, Yechengvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 03 2017 21:06:31) complexSingle pointDFT--23.17402398; eV
thumbnail.jpeg8-Jan-2020/Energies_to_plot_Pourbaix_diagram/Energies_of_metal_phase/Energies_of_Fe AFM_HSEZhou, Yechengvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 03 2017 21:06:31) complexSingle pointDFT--21.99994145; eV
thumbnail.jpeg8-Jan-2020/Energies_to_plot_Pourbaix_diagram/Undoped_bulk_pbe_hse/ni2o3 pbeoptZhou, Yechengvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 03 2017 21:06:31) complexSingle pointDFT--95.89841850; eV
thumbnail.jpeg8-Jan-2020/Energies_to_plot_Pourbaix_diagram/Undoped_bulk_pbe_hse/ni2o3 hsepbeZhou, Yechengvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 03 2017 21:06:31) complexSingle pointDFT--150.49450436; eV
thumbnail.jpeg8-Jan-2020/Energies_to_plot_Pourbaix_diagram/Undoped_bulk_pbe_hse/ni3o4 hsepbeZhou, Yechengvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 26 2018 02:11:18) complexSingle pointDFT--110.47631199; eV
thumbnail.jpeg8-Jan-2020/Energies_to_plot_Pourbaix_diagram/Undoped_bulk_pbe_hse/ni3o4 pbeoptZhou, Yechengvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 26 2018 02:11:18) complexSingle pointDFT--70.76991033; eV
thumbnail.jpeg8-Jan-2020/Energies_to_plot_Pourbaix_diagram/Undoped_bulk_pbe_hse/nio2 pbeoptZhou, Yechengvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 26 2018 02:11:18) complexSingle pointDFT--28.89933826; eV
thumbnail.jpeg8-Jan-2020/Energies_to_plot_Pourbaix_diagram/Undoped_bulk_pbe_hse/nio hsepbeZhou, Yechengvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 03 2017 21:06:31) complexSingle pointDFT--32.42915073; eV
thumbnail.jpeg8-Jan-2020/Energies_to_plot_Pourbaix_diagram/Undoped_bulk_pbe_hse/nio pbeoptZhou, Yechengvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 03 2017 21:06:31) complexSingle pointDFT--20.54265390; eV
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