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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Nov-2022 | /Profiles/m-ZnZrOx/Alternative_path m-ZnZrOx-i04a | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -464.54413806; eV | |||
 | 30-Nov-2022 | /Profiles/m-ZnZrOx/Alternative_path m-ZnZrOx-i04c | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -464.48978654; eV | |||
 | 30-Nov-2022 | /Profiles/m-ZnZrOx/Alternative_path m-ZnZrOx-i05 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -471.19089285; eV | |||
 | 30-Nov-2022 | /Profiles/m-ZnZrOx m-ZnZrOx-i05_4 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -472.38949298; eV | |||
 | 30-Nov-2022 | /Profiles/m-ZnZrOx m-ZnZrOx-i04c | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -472.26369546; eV | |||
 | 30-Nov-2022 | /Profiles/m-ZnZrOx m-ZnZrOx-i04a | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -465.18514449; eV | |||
 | 30-Nov-2022 | /Profiles/m-ZnZrOx m-ZnZrOx-i03 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -464.05731570; eV | |||
 | 30-Nov-2022 | /Profiles/m-ZnZrOx m-ZnZrOx-i02 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -457.15626641; eV | |||
 | 30-Nov-2022 | /Profiles/m-ZnZrOx m-ZnZrOx-i01 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -433.96205727; eV | |||
 | 25-Jun-2024 | /Intermediates/Au/100 C3H8N2 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -221.24527658; 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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