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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_c4_c dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -609.21991520; eV | |||
| 23-Nov-2022 | /S_din6_as_c0 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -590.39082910; eV | |||
 | 4-Sep-2023 | m06_NBO_H4 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-311+G(D,P) SDD GENECP | -1139.4551257; Eh | |||
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZnZrOx-bulk/c-ZnZrOx-bulk-2vac c-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 | - | -884.34966212; eV | |||
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZnZrOx-bulk/c-ZnZrOx-bulk-2vac c-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 | - | -885.07673734; eV | |||
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZnZrOx-bulk/t-ZnZrOx-bulk-2vac t-ZnZrOx-2vac-b-ZnO-5 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1000.55034883; eV | |||
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZnZrOx-bulk/m-ZnZrOx-bulk-2vac m-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 | - | -888.93809855; eV | |||
| 23-Nov-2022 | /S_din4_x2_c2_b rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -598.81799756; eV | |||
| 23-Nov-2022 | /S_din4_x2_c1_a rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -597.27257683; eV | |||
| 23-Nov-2022 | /S_din4_x2_c2_c sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -603.27053551; 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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