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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/nd/sac_ads/mos2 only_sac-bader | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -860.21292263; eV | |||
 | 7-Mar-2023 | /100/nd/sac_ads/mos2 only_sac | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -861.60426162; eV | |||
 | 7-Mar-2023 | /100/nd/pris/adsorbates initial_mn-adsorbed-via_ase-003 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -860.80666969; eV | |||
 | 7-Mar-2023 | /100/nd/pris/adsorbates initial_mn-adsorbed-via_ase-002 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -860.29634779; eV | |||
 | 7-Mar-2023 | /100/nd/pris/adsorbates on_ce-nh2_h | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -870.27536332; eV |
Results 3661-3665 of 3665 (Search time: 0.005 seconds).
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Subject
- 1387 Ceria
- 1387 Configurational sampling
- 1387 DFT+U
- 1387 Polarons
- 1387 Reducible oxide
- 1387 SAC
Method
- 3665 DFT