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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-May-2023 | /Energy-profiles/a-TiO₂-prist a-DFF_2OH | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1259.25404775; eV | |||
 | 1-May-2023 | /Energy-profiles/r-TiO₂-prist r-HMF | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -2038.53347019; eV | |||
 | 2-May-2023 | /Bulks In₂O₃ | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -446.22482953; eV | |||
 | 2-May-2023 | /Bulks InPd | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Single point | DFT | - | -8.74757262; 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-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-conf3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -456.62479826; eV | |||
 | 2-May-2023 | /Adsorptions/InPd₂/CO-InPd₂-configurations CO-InPd₂-conf5 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -457.77239869; 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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