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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Mar-2024 | SP_A12 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) LANL2DZ GENECP | -516.914007; Eh | |||
 | 2-May-2023 | /Adsorptions/In₈O₁₀-InPd₂/CO-In₈O₁₀-InPd₂-configurations CO-In₈O₁₀-InPd₂-conf3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -548.77916636; eV | |||
 | 2-May-2023 | /Adsorptions/In₈O₁₀-InPd₂/CO-In₈O₁₀-InPd₂-configurations CO-In₈O₁₀-InPd₂-conf2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -549.07436875; eV | |||
 | 5-Feb-2024 | /Profiles/Cu₂-Zn₅ZrOx Cu₂-Zn₅ZrOx-r0304b | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1750.42385395; eV | |||
 | 2-May-2023 | /Adsorptions/In₆O₇-InPd₂ H₂-In₆O₇-InPd₂ | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -515.40163489; eV | |||
 | 2-May-2023 | /Adsorptions/In₆O₇-InPd₂ CO₂-In₆O₇-InPd₂ | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -530.81425228; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P2_C5P0/Zn_sq_C4P2_C5P0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -616.43679367; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P2_C5P0/Zn_sq_C4P2_C5P0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.93491674; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P2_C5P0/Rh_sq_C4P2_C5P0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -622.77526522; eV | |||
 | 5-Feb-2024 | /Profiles/ZrO₂ ZrO₂-i05 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -492.50865096; 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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