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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_4o/nd/sac_ads/mos3 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 | - | -873.60484052; eV | |||
 | 7-Mar-2023 | /100_4o/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 | - | -856.26009247; eV | |||
 | 7-Mar-2023 | /100_4o/nd/pris/surface surface | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -850.44187913; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_s_c2_15/Os_Fe_N_din6_s_c2_15 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -618.28711222; eV | |||
 | 7-Mar-2023 | /100/surf_vac/substitutional/same_row 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 | - | -861.40126855; eV | |||
 | 7-Mar-2023 | /100/surf_vac/substitutional/same_row adsorbates-on_vac-nh3 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -865.04016689; eV | |||
 | 7-Mar-2023 | /100/surf_vac/substitutional/next_row 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 | - | -856.51643401; eV | |||
 | 7-Mar-2023 | /100/surf_vac/neighboring/mos2 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 | - | -875.35192239; eV | |||
 | 7-Mar-2023 | /100/surf_vac/substitutional/next_row adsorbates-on_vac-o2 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -855.66248445; eV | |||
 | 7-Mar-2023 | /100/surf_vac/neighboring/mos2 adsorbates-on_vac-o2 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -866.86243264; 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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