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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg8-Jan-2020/Energies_to_plot_Pourbaix_diagram/doped_bulk_pbe_hse/ni3o4 hsestc2Zhou, Yechengvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 03 2017 21:06:31) complexSingle pointDFT--464.68806233; eV
thumbnail.jpeg8-Jan-2020/OER/clean moZhou, Yechengvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--715.45579632; eV
thumbnail.jpeg8-Jan-2020/Energies_to_plot_Pourbaix_diagram/Energies_of_metal_phase/Energies_of_Ni FM-PBEsolZhou, Yechengvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 03 2017 21:06:31) complexSingle pointDFT--6.07418599; eV
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/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/Energy_of_gas_phase/ZPE O2Zhou, Yechengvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--9.85825835; eV
thumbnail.jpeg8-Jan-2020/Energies_to_plot_Pourbaix_diagram/Energies_of_metal_phase/Energies_of_Ni AFM-HSEZhou, Yechengvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 03 2017 21:06:31) complexSingle pointDFT--
thumbnail.jpeg8-Jan-2020/OER/2upfeside moZhou, Yechengvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--778.73825871; eV
thumbnail.jpeg8-Jan-2020/OER/3upni moohZhou, Yechengvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 12 2018 14:56:44) complexSingle pointDFT--787.48522460; eV
thumbnail.jpeg8-Jan-2020/OER/2upfetop mZhou, Yechengvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--773.81221359; eV
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