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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/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 | |||
 | 21-Jul-2017 | Int5f | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G*; LANL2DZ; SDD | -1266.03760266; Eh | |||
 | 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/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 | |||
 | 27-Jul-2020 | Mo3O10_0H_BP | Petrus, Enric | ADF; 2019 | Geometry optimization | BP86 | TZP | -4.06211496; Eh | |||
 | 31-Jul-2015 | /Butylamine/Catalyzed/Water/2_Water/Scan Scan | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | - | - | -0.472991347417; Eh |
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Subject
- 10601 Heterogeneous catalysis
- 9523 Adsorption
- 9253 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 N-Oxides
- 4163 Electrochemical CO₂ reduction
- 3859 Copper
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