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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Nov-2022 | /S_din4_x2_c2_f dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -594.98605735; eV | |||
| 23-Nov-2022 | /S_din4_x2_c4_a sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -608.93210548; eV | |||
| 23-Nov-2022 | /S_din4_x2_c3_b sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -604.99830700; eV | |||
| 23-Nov-2022 | /S_din4_x2_c2_e sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -599.63137517; eV | |||
| 26-Aug-2024 | geom162_w11_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -840.7833058; Eh | |||
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZnZrOx-bulk/t-ZnZrOx-bulk-2vac t-ZnZrOx-2vac-b-ZrO-8 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1000.06336630; eV | |||
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZnZrOx-bulk/c-ZnZrOx-bulk-2vac c-ZnZrOx-2vac-b-ZnO-4 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -885.78018401; eV | |||
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZnZrOx-bulk/m-ZnZrOx-bulk-1vac m-ZnZrOx-vac-b-ZrO-9 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -897.41823272; eV | |||
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZnZrOx-bulk/m-ZnZrOx-bulk-1vac m-ZnZrOx-vac-b-ZnO-1 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -899.18073062; eV | |||
| 23-Nov-2022 | /S_din4_x2_c2_b dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -599.25270610; 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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