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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-May-2023 | /Adsorptions/In₈O₁₀-InPd₂/H₂-In₈O₁₀-InPd₂-configurations H₂-In₈O₁₀-InPd₂-conf7 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -541.68306629; eV | |||
 | 2-May-2023 | /Adsorptions/In₈O₁₀-InPd₂/H₂-In₈O₁₀-InPd₂-configurations H₂-In₈O₁₀-InPd₂-conf1 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -542.08668440; eV | |||
 | 2-May-2023 | /Adsorptions/In₈O₁₀-InPd₂/H₂-In₈O₁₀-InPd₂-configurations H₂-In₈O₁₀-InPd₂-conf5 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -541.66898866; eV | |||
 | 2-May-2023 | /Adsorptions/In₈O₁₀-InPd₂/H₂-In₈O₁₀-InPd₂-configurations H₂-In₈O₁₀-InPd₂-conf2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -541.14390863; eV | |||
 | 2-May-2023 | /Adsorptions/In₄O₅-Pd/H₂-In₄O₅-Pd-configurations H₂-In₄O₅-Pd-conf1 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -547.53245499; eV | |||
 | 2-May-2023 | /Adsorptions/In₄O₅-Pd/CO₂-In₄O₅-Pd-configurations CO₂-In₄O₅-Pd-conf1 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -562.75602289; eV | |||
 | 2-May-2023 | /Adsorptions/In₄O₅-InPd₂ H₂-In₄O₅-InPd₂ | 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 CO-In₄O₅-InPd₂ | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -503.52156946; eV | |||
 | 26-Mar-2024 | SP_L1TSA6endo | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1748.1687535; Eh | |||
 | 5-Feb-2024 | /ZnZrOx/Zn₃ZrOx-configurations Zn₃ZrOx-conf4c | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1754.89800216; 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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