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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-slab/c-ZnZrOx-1vac/Zn-subsurf-c-ZnZrOx-1vac m2-c-ZnZrOx-vac-ss-8 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -431.49728964; eV | |||
 | 4-Sep-2023 | NBO_I5 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | 6-311+G(D,P) SDD GENECP | -1061.5416506; Eh | |||
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZnZrOx-slab/c-ZnZrOx-1vac/Zn-surf-c-ZnZrOx-1vac m1-c-ZnZrOx-vac-s-9 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -431.78712644; eV | |||
 | 16-Feb-2023 | /M_S_din6_as_c3_235/Pt_S_din6_as_c3_235 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -609.46370801; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_235/Cu_S_din6_as_c3_235 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -607.55605501; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_216/Co_S_din6_as_c3_216 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -611.12365498; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_235/Ag_S_din6_as_c3_235 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -606.02575485; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_235/Os_S_din6_as_c3_235 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.67597203; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_216/Pt_S_din6_as_c3_216 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -610.83983263; eV | |||
 | 25-Jun-2024 | /Intermediates/Ir/110 C3H6O_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -654.23721747; eV |
Results 36511-36520 of 103542 (Search time: 0.022 seconds).
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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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