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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-6vac | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -674.36127810; eV | |||
 | 2-May-2023 | /In₂O₃-rearrangment/In₂O₃-Pd In₂O₃-Pd-2vac | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -697.17291057; eV | |||
 | 2-May-2023 | /In₂O₃-rearrangment/In₂O₃-Pd In₂O₃-Pd-4vac | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -685.95379583; eV | |||
 | 2-May-2023 | /Adsorptions/In₄O₅-InPd₂/CO₂-In₄O₅-InPd₂-configurations CO₂-In₄O₅-InPd₂-conf3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -510.25772104; eV | |||
 | 2-May-2023 | /Adsorptions/In₄O₅-InPd₂/CO₂-In₄O₅-InPd₂-configurations CO₂-In₄O₅-InPd₂-conf1 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -510.85482184; eV | |||
 | 2-May-2023 | /Adsorptions/In₄O₅-InPd₂/CO₂-In₄O₅-InPd₂-configurations CO₂-In₄O₅-InPd₂-conf5 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -510.25914436; eV | |||
 | 2-May-2023 | /Adsorptions/In₄O₅-InPd₂/CO₂-In₄O₅-InPd₂-configurations CO₂-In₄O₅-InPd₂-conf4 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -510.21732530; eV | |||
 | 2-May-2023 | /Adsorptions/In₄O₅-InPd₂/CO₂-In₄O₅-InPd₂-configurations CO₂-In₄O₅-InPd₂-conf2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -510.42292013; eV | |||
 | 2-May-2023 | /Adsorptions/In₄O₅-InPd₂/H₂-In₄O₅-InPd₂ H₂-In₄O₅-InPd₂-conf1 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -495.79044154; eV | |||
 | 2-May-2023 | /Adsorptions/In₄O₅-InPd₂/H₂-In₄O₅-InPd₂ H₂-In₄O₅-InPd₂-conf2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -495.20553241; 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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