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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 next_row | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -844.12091978; eV | |||
 | 7-Mar-2023 | /100/surf_vac/substitutional/next_row bader | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -844.04400522; eV | |||
 | 7-Mar-2023 | /100/surf_vac/pris/surface hse_sp | Geiger, Julian | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only | N/A | DFT | - | -996.65847900; eV | |||
 | 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/surf_vac/neighboring/mos2 adsorbates-on_mn-no-o | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -868.03086990; 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/2vacs ver-no-o | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -866.48387045; 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 |
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Subject
- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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