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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-configurations In₂O₃-Pd-conf4 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -711.02870834; eV | |||
 | 2-May-2023 | /In₂O₃-rearrangment/In₂O₃-Pd/In₂O₃-Pd-configurations In₂O₃-Pd-conf2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -711.02561549; eV | |||
 | 2-May-2023 | /In₂O₃-rearrangment/In₂O₃-Pd In₂O₃-Pd-10vac | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -650.13372673; eV | |||
 | 2-May-2023 | /In₂O₃-rearrangment/In₂O₃-Pd In₂O₃-Pd-12vac | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -636.16330921; eV | |||
 | 2-May-2023 | /In₂O₃-rearrangment/In₂O₃-Pd In₂O₃-Pd-14vac | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -621.07324707; eV | |||
 | 2-May-2023 | /In₂O₃-rearrangment/In₂O₃-Pd In₂O₃-Pd-5vac | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -680.29631599; eV | |||
 | 2-May-2023 | /In₂O₃-rearrangment/In₂O₃-Pd In₂O₃-Pd-1vac | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -703.16924748; eV | |||
 | 2-May-2023 | /In₂O₃-rearrangment/In₂O₃-Pd In₂O₃-Pd-8vac | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -662.96883572; eV | |||
 | 2-May-2023 | /In₂O₃-rearrangment/In₂O₃-Pd In₂O₃-Pd-3vac | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -691.55791004; eV | |||
 | 2-May-2023 | /Adsorptions/In₄O₅-InPd₂/H₂-In₄O₅-InPd₂ H₂-In₄O₅-InPd₂-conf3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -494.90822331; eV |
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- 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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