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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-May-2023 | /Adsorptions/In₆O₇-InPd₂/H₂-In₆O₇-InPd₂ H₂-In₆O₇-InPd₂-conf1 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -515.71905887; eV | |||
 | 2-May-2023 | /Adsorptions/In₆O₇-InPd₂/H₂-In₆O₇-InPd₂ H₂-In₆O₇-InPd₂-conf2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -515.51990043; eV | |||
 | 2-May-2023 | /Adsorptions/In₆O₇-InPd₂/CO-In₆O₇-InPd₂ CO-In₆O₇-InPd₂-conf5 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -522.55874515; eV | |||
 | 2-May-2023 | /Adsorptions/In₆O₇-InPd₂/CO-In₆O₇-InPd₂ CO-In₆O₇-InPd₂-conf4 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -522.85445049; eV | |||
 | 31-Jul-2023 | /N_carbons/sq_C5N2_d2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -639.12601299; eV | |||
 | 5-Feb-2024 | /ZnZrOx/Zn₃ZrOx-configurations Zn₃ZrOx-conf4a | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1755.28256674; eV | |||
 | 5-Feb-2024 | /ZnZrOx/Zn₃ZrOx-configurations Zn₃ZrOx-conf6b | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1754.23533681; eV | |||
 | 5-Feb-2024 | /ZnZrOx/Zn₃ZrOx-configurations Zn₃ZrOx-conf3e | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1753.88999056; eV | |||
 | 5-Feb-2024 | /ZnZrOx/Zn₃ZrOx-configurations Zn₃ZrOx-conf6a | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1755.37162357; eV | |||
 | 5-Feb-2024 | /ZnZrOx/Zn₂ZrOx-configurations Zn₂ZrOx-conf3d | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1775.65388676; eV |
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Subject
- 13581 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 Electrochemical CO₂ reduction
- 4232 N-Oxides
- 3914 Copper
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