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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/furthest xps | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -945.69510935; eV | |||
 | 7-Mar-2023 | /100/surf_vac/pris/2vacs ver-surf | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -837.95687650; eV | |||
 | 7-Mar-2023 | /100/surf_vac/neighboring/mos2 adsorbates-on_vac-hno-n | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -872.24847577; eV | |||
 | 7-Mar-2023 | /100/surf_vac/neighboring/mos2 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 | - | -868.15028360; eV | |||
 | 7-Mar-2023 | /100/surf_vac/neighboring/mos2 adsorbates-on_mn-no-n | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -869.34179490; eV | |||
 | 7-Mar-2023 | /100/nd/sac_ads/mos4 adsorbates-on_mn-nh | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -871.53663836; eV | |||
 | 7-Mar-2023 | /100/nd/substitutional/adsorbates on_mn-o2 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -858.95067844; eV | |||
 | 7-Mar-2023 | /100/surf_vac/neighboring/mos2 bader | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -854.85366689; eV | |||
 | 7-Mar-2023 | /100/surf_vac/neighboring/mos4 xps | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -958.53165117; eV | |||
 | 7-Mar-2023 | /100/surf_vac/inside inside | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -850.42920443; eV |
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- 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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