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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZnZrOx-bulk/t-ZnZrOx-bulk-2vac t-ZnZrOx-2vac-b-ZnO-6 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1000.73352581; eV | |||
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZnZrOx-bulk/m-ZnZrOx-bulk-1vac m-ZnZrOx-vac-b-ZrO-8 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -898.03228508; eV | |||
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZnZrOx-bulk/c-ZnZrOx-bulk-1vac c-ZnZrOx-vac-b-ZrO-2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -894.39691162; eV | |||
 | 23-Nov-2022 | /S_din4_x2_c0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -590.26444782; eV | |||
| 23-Nov-2022 | /S_din4_x2_c2_c rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -603.27054535; eV | |||
| 23-Nov-2022 | /S_din4_x2_c1_b sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -593.02171180; eV | |||
| 23-Nov-2022 | /S_din4_x2_c2_a dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -603.43940854; eV | |||
 | 4-Sep-2023 | M4 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -908.930579366; Eh | |||
 | 4-Sep-2023 | M7 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -908.918637769; Eh | |||
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZnZrOx-bulk/m-ZnZrOx-bulk-2vac m-ZnZrOx-2vac-b-ZnO-1 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -889.45094062; 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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