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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Mar-2023 | /110/surf_vac/metal_coord/mos3 adsorbates-on_mn-hno-n | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -595.54766592; eV | |||
 | 7-Mar-2023 | /110/surf_vac/pris/adsorbates on_ce-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 | - | -580.32392038; eV | |||
 | 7-Mar-2023 | /110/surf_vac/neighboring/mos2 adsorbates-on_mn-hno-n | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -594.49232145; eV | |||
 | 7-Mar-2023 | /110/surf_vac/pris/adsorbates on_ce-2vacs-no-o-hor | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -589.19172105; eV | |||
 | 7-Mar-2023 | /110/surf_vac/pris/adsorbates on_ce-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 | - | -580.39424759; eV | |||
 | 7-Mar-2023 | /110/surf_vac/pris/2vacs adsorbates-on_vac-o2-hse_sp | Geiger, Julian | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only | N/A | DFT | - | -674.73524927; eV | |||
 | 7-Mar-2023 | /110/surf_vac/pris/2vacs 2vacs | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -560.57975883; eV | |||
 | 7-Mar-2023 | /110/surf_vac/metal_coord/mos3 adsorbates-on_vac-hno-o | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -595.16671988; eV | |||
 | 7-Mar-2023 | /110/surf_vac/pris/adsorbates on_ce-no-fill_vac-diagonal-n | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -580.23733087; eV | |||
 | 7-Mar-2023 | /110/surf_vac/pris/adsorbates on_ce-2vacs-no-n-hor | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -588.51637832; eV |
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- 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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