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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Sep-2023 | /Adsorptions/Cu-Zn₄ZrOx-b/CO₂-Cu-Zn₄ZrOx-b-configurations CO₂-Cu-Zn₄ZrOx-b-conf1 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1760.48822922; eV | |||
 | 5-Feb-2024 | /Profiles/Cu₂-Zn₅ZrOx Cu₂-Zn₅ZrOx-i01 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1721.01880522; eV | |||
 | 5-Feb-2024 | /Profiles/ZnZrOx m-ZnZrOx-r07b08a | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -463.27218796; eV | |||
 | 5-Feb-2024 | /Profiles/ZnZrOx m-ZnZrOx-r08a09 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -465.03146824; eV | |||
 | 5-Feb-2024 | /Profiles/ZnZrOx m-ZnZrOx-r0304b | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -463.88344502; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_s_c3_012/Zn_Fe_N_din6_s_c3_012 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -610.00411843; eV | |||
 | 4-Jul-2024 | TSA2T-freq | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; UFF | DUMMY MIXED | -5632.81867538; Eh | |||
 | 4-Jul-2024 | TSA2S | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | ONIOM; B3LYP; UFF | DUMMY MIXED | -5632.79086134; Eh | |||
 | 25-Jun-2024 | /Intermediates/Cu/100 C3H9N_2 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -237.43127187; eV | |||
 | 6-Sep-2024 | /BP86/Mo Mo05O22-7H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - |
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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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