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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/CO₂-In₈O₁₀-InPd₂-configurations CO₂-In₈O₁₀-InPd₂-conf5 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -556.59629127; eV | |||
 | 2-May-2023 | /Adsorptions/In₈O₁₀-InPd₂/CO-In₈O₁₀-InPd₂-configurations CO-In₈O₁₀-InPd₂-conf1 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -548.75015625; eV | |||
 | 2-May-2023 | /Adsorptions/In₆O₇-InPd₂/H₂-In₆O₇-InPd₂ H₂-In₆O₇-InPd₂-conf3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -514.90558113; eV | |||
 | 2-May-2023 | /Adsorptions/In₆O₇-InPd₂/H₂-In₆O₇-InPd₂ H₂-In₆O₇-InPd₂-conf4 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -515.66922363; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P1_C5P1_s/Co_sq_C4P1_C5P1_s rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -621.36930504; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P1_C5P1_s/Cd_sq_C4P1_C5P1_s rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.40137558; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P1_C5P1_s/Ag_sq_C4P1_C5P1_s rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.85034568; eV | |||
 | 5-Feb-2024 | /Profiles/ZrO₂ ZrO₂-i04c | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -492.16076623; eV | |||
 | 5-Feb-2024 | /Profiles/ZrO₂ ZrO₂-i09 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -485.20349736; eV | |||
 | 26-Aug-2024 | geom98_nox2_w10_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1411.3384398; Eh |
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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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