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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Mar-2023 | /100/surf_vac/substitutional/next_row adsorbates-on_mn-nh3 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -864.61492766; eV | |||
 | 7-Mar-2023 | /100/surf_vac/substitutional/next_row adsorbates-on_vac-no-n | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -857.03599422; eV | |||
 | 7-Mar-2023 | /100/nd/substitutional/adsorbates on_mn-nh3 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -870.66567742; eV | |||
 | 7-Mar-2023 | /100/surf_vac/pris/no fill_vac-horizontal-1 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -857.67500607; eV | |||
 | 7-Mar-2023 | /100/surf_vac/pris/no on_polaron-n | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -857.36030438; eV | |||
 | 7-Mar-2023 | /100/surf_vac/substitutional/furthest bader | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -843.99783402; eV | |||
 | 7-Mar-2023 | /100/surf_vac/neighboring/mos2 mos2 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -854.98292925; eV | |||
 | 7-Mar-2023 | /100/nd/sac_ads/mos4 adsorbates-on_mn-n2o-o | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -882.28702581; eV | |||
 | 7-Mar-2023 | /100/nd/sac_ads/mos4 adsorbates-on_mn-nh2 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -876.32022595; eV | |||
 | 7-Mar-2023 | /100/nd/sac_ads/mos4 adsorbates-on_mn-hno-o | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -877.20134024; eV |
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Subject
- 13581 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 Electrochemical CO₂ reduction
- 4232 N-Oxides
- 3914 Copper
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