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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-Feb-2024 | /ZnZrOx/Zn₆ZrOx-configurations Zn₆ZrOx-conf8b | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1693.86893293; eV | |||
 | 5-Feb-2024 | /ZnZrOx/Zn₆ZrOx-configurations Zn₆ZrOx-conf3b | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1693.32568068; eV | |||
 | 5-Feb-2024 | /ZnZrOx/Zn₆ZrOx-configurations Zn₆ZrOx-conf5a | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1693.17905394; eV | |||
 | 5-Feb-2024 | /ZnZrOx/Zn₆ZrOx-configurations Zn₆ZrOx-conf5b | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1693.96245613; eV | |||
 | 5-Feb-2024 | /ZnZrOx/Zn₆ZrOx-configurations Zn₆ZrOx-conf7a | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1692.42945170; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C5S3/Ru_tr_C5S3 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -642.61072815; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C5S3/Zn_tr_C5S3 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -636.68965798; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C5S3/Rh_tr_C5S3 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -642.15263952; eV | |||
 | 8-Apr-2020 | 24e_reduced | Petrus, Enric | ADF; 2019 | Single point | OPBE | TZP | - | |||
 | 25-Jun-2024 | /Intermediates/Rh/111 CHO | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | DFT | - | - |
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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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