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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-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-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-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/InPd₂/CO-InPd₂-configurations CO-InPd₂-conf16 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -458.15760820; eV | |||
 | 2-May-2023 | /Adsorptions/InPd₂/CO-InPd₂-configurations CO-InPd₂-conf15 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -457.99725145; eV | |||
 | 2-May-2023 | /Adsorptions/InPd₂/CO-InPd₂-configurations CO-InPd₂-conf18 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -457.75856981; eV | |||
 | 2-May-2023 | /Adsorptions/InPd₂/CO-InPd₂-configurations CO-InPd₂-conf14 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -457.99730908; eV | |||
 | 2-May-2023 | /Adsorptions/InPd₂/CO-InPd₂-configurations CO-InPd₂-conf17 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -457.76068949; eV | |||
 | 2-May-2023 | /Adsorptions/InPd₂/CO-InPd₂-configurations CO-InPd₂-conf7 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -456.62578620; eV |
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Subject
- 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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