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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/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 | ||||
8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/Undoped_bulk_pbe_hse/nio2 pbeopt | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 26 2018 02:11:18) complex | Single point | DFT | - | -28.89933826; eV | ||||
8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/Undoped_bulk_pbe_hse/nio hsepbe | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 03 2017 21:06:31) complex | Single point | DFT | - | -32.42915073; eV | ||||
8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/Undoped_bulk_pbe_hse/nio pbeopt | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 03 2017 21:06:31) complex | Single point | DFT | - | -20.54265390; eV | ||||
28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Li-t-1141-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1402.25132853; eV | ||||
8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/doped_bulk_pbe_hse/ni3o4 hsestc2 | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 03 2017 21:06:31) complex | Single point | DFT | - | -464.68806233; eV | ||||
8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/doped_bulk_pbe_hse/ni3o4 pbestc | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 03 2017 21:06:31) complex | Single point | DFT | - | -285.89386099; eV | ||||
8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/Undoped_bulk_pbe_hse/nio2h2 hsepbe | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 03 2017 21:06:31) complex | Single point | DFT | - | -34.41683030; eV | ||||
8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/Undoped_bulk_pbe_hse/nio2h2 pbeopt | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 03 2017 21:06:31) complex | Single point | DFT | - | -25.14932632; eV |
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- 2449 Explicit solvation
- 2127 Hubbard
- 2051 Copper
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