Browsing by Author Zhou, Yecheng
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/Energies_of_metal_phase/Energies_of_Ni E_Ni_without_U-AFM_PBE | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -10.83105794; eV | ||||
8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/Energies_of_metal_phase/Energies_of_Ni E_Ni_without_U-FM_PBE | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -10.93507290; eV | ||||
8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/Energies_of_metal_phase/Energies_of_Ni FM-HSE | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 03 2017 21:06:31) complex | Single point | DFT | - | -13.25486336; eV | ||||
8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/Energies_of_metal_phase/Energies_of_Ni FM-PBEsol | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 03 2017 21:06:31) complex | Single point | DFT | - | -6.07418599; eV | ||||
8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/Energy_of_gas_phase/Energy_of_H2O Energy_of_H2O_HSE | Zhou, Yecheng | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | DFT | - | -17.48335956; eV | ||||
8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/Energy_of_gas_phase/Energy_of_H2O Energy_of_H2O_PBE | Zhou, Yecheng | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | DFT | - | -14.23452787; eV | ||||
8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/Energy_of_gas_phase/Energy_of_H2O Energy_of_H2O_PS | Zhou, Yecheng | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | DFT | - | -14.30716363; eV | ||||
8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/Energy_of_gas_phase/Energy_of_Hydrogen_ E-H2-HSE | Zhou, Yecheng | vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex | Single point | DFT | - | 2.25934831; eV | ||||
8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/Energy_of_gas_phase/Energy_of_Hydrogen_ Energy_of_Hydrogen_ | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -6.77313915; eV | ||||
8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/Energy_of_gas_phase/Energy_of_Hydrogen_ PBEsol | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -6.51532597; eV | ||||
8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/Energy_of_gas_phase/Energy_of_O2 E_O2_HSE | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -13.96858344; eV | ||||
8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/Energy_of_gas_phase/Energy_of_O2 E_O2_PBE | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -9.87105101; eV | ||||
8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/Energy_of_gas_phase/Energy_of_O2 E_O2_PS | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -9.15415509; eV | ||||
8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/Energy_of_gas_phase/ZPE H2 | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -6.77313919; eV | ||||
8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/Energy_of_gas_phase/ZPE H2O | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -14.22287685; eV | ||||
8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/Energy_of_gas_phase/ZPE O2 | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -9.85825835; eV | ||||
8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/Undoped_bulk_pbe_hse/ni2o3 hsepbe | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 03 2017 21:06:31) complex | Single point | DFT | - | -150.49450436; eV | ||||
8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/Undoped_bulk_pbe_hse/ni2o3 pbeopt | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 03 2017 21:06:31) complex | Single point | DFT | - | -95.89841850; eV | ||||
8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/Undoped_bulk_pbe_hse/ni3o4 hsepbe | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 26 2018 02:11:18) complex | Single point | DFT | - | -110.47631199; eV | ||||
8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/Undoped_bulk_pbe_hse/ni3o4 pbeopt | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 26 2018 02:11:18) complex | Single point | DFT | - | -70.76991033; eV |