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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-May-2023 | /In₂O₃-rearrangment/In₂O₃-Pd In₂O₃-Pd-16vac | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -606.49479875; eV | |||
 | 2-May-2023 | /Adsorptions/InPd/H₂-InPd-configurations H₂-InPd-conf5 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -408.46634581; eV | |||
 | 2-May-2023 | /Adsorptions/InPd/H₂-InPd-configurations H₂-InPd-conf3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -409.25191650; eV | |||
 | 2-May-2023 | /Adsorptions/InPd/H₂-InPd-configurations H₂-InPd-conf4 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -408.89579648; eV | |||
 | 2-May-2023 | /Adsorptions/InPd/CO-InPd-configurations CO-InPd-conf2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -417.27773591; eV | |||
 | 2-May-2023 | /Adsorptions/InPd/CO-InPd-configurations CO-InPd-conf1 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -418.09301923; eV | |||
 | 2-May-2023 | /Adsorptions/InPd/CO-InPd-configurations CO-InPd-conf4 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -417.13420785; eV | |||
 | 2-May-2023 | /Adsorptions/InPd/CO-InPd-configurations CO-InPd-conf5 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -418.02832792; eV | |||
 | 2-May-2023 | /Adsorptions/InPd/CO-InPd-configurations CO-InPd-conf3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -418.04838385; eV | |||
 | 2-May-2023 | /Adsorptions/InPd CO₂-InPd | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -425.49095826; 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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