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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Mar-2024 | m4Aa | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* GEN | -462.919635897; Eh | |||
 | 20-Jun-2025 | /Mn_proj/Surfaces/112/phonopy/disp_206 disp_206 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -1043.60860900; eV | |||
 | 5-Feb-2024 | /Profiles/Cu₂-Zn₅ZrOx Cu₂-Zn₅ZrOx-r06a06c | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1758.49915055; eV | |||
 | 5-Feb-2024 | /Profiles/Cu₂-Zn₅ZrOx Cu₂-Zn₅ZrOx-r04c05 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1758.18371493; eV | |||
 | 5-Feb-2024 | /Profiles/Cu₂-Zn₅ZrOx Cu₂-Zn₅ZrOx-r0506a | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1758.31652441; eV | |||
 | 5-Feb-2024 | /Profiles/Cu₂-Zn₅ZrOx Cu₂-Zn₅ZrOx-r07b08a | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1750.65329115; eV | |||
 | 5-Feb-2024 | /Profiles/Cu₂-Zn₅ZrOx Cu₂-Zn₅ZrOx-i12 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1751.37287073; eV | |||
 | 5-Feb-2024 | /Profiles/Cu₂-Zn₅ZrOx Cu₂-Zn₅ZrOx-i14 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1736.48786956; eV | |||
 | 5-Feb-2024 | /Profiles/Cu/Cu-HCOO-path Cu-i07 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -260.62060753; eV | |||
 | 5-Feb-2024 | /Profiles/ZrO₂ ZrO₂-r0203 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -483.30898978; eV |
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- 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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