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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/c-ZnZrOx-bulk-2vac c-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 | - | -885.78018286; eV | |||
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZnZrOx-bulk/m-ZnZrOx-bulk-2vac m-ZnZrOx-2vac-b-ZnO-2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -889.31886918; eV | |||
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZnZrOx-bulk/m-ZnZrOx-bulk-1vac m-ZnZrOx-vac-b-ZnO-3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -899.08200092; eV | |||
 | 23-Nov-2022 | /S_din4_x2_c2_b rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -599.24815108; eV | |||
 | 7-Mar-2024 | TSbA6ipr | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* LANL2DZ SDD GENECP | -1501.90413718; Eh | |||
| 23-Nov-2022 | /S_din4_x2_c1_a sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -597.27256442; eV | |||
 | 30-Nov-2022 | /Metal-oxides-model-systems MgO-H | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Single point | DFT | - | -384.01334707; eV | |||
 | 4-Sep-2023 | pbe1pbeSP_TSQ4-7 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | 6-311+G(D,P) SDD GENECP | -1139.0393955; Eh | |||
 | 4-Sep-2023 | NBO_Int2 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | 6-311+G(D,P) SDD GENECP | -948.3979828; Eh | |||
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZnZrOx-slab/c-ZnZrOx-1vac/Zn-subsurf-c-ZnZrOx-1vac m2-c-ZnZrOx-vac-s-13 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -431.71712472; 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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