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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-Sep-2023 | /Adsorptions/Cu₂-Zn₅ZrOx-b/H₂-Cu₂-Zn₅ZrOx-b-configurations H₂-Cu₂-Zn₅ZrOx-b-conf6 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1727.06290783; eV | |||
 | 5-Sep-2023 | /Adsorptions/Cu₂-Zn₅ZrOx-b/H₂-Cu₂-Zn₅ZrOx-b-configurations H₂-Cu₂-Zn₅ZrOx-b-conf5 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1727.65466321; eV | |||
 | 6-Sep-2024 | /BP86/Mo Mo05O17-1H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 5-Sep-2023 | /Adsorptions/Cu₂-Zn₅ZrOx-b/CO-Cu₂-Zn₅ZrOx-b-configurations CO-Cu₂-Zn₅ZrOx-b-conf1 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1735.90453766; eV | |||
 | 25-Jun-2024 | /Intermediates/Co/0001 H2O_2 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | DFT | - | - | |||
 | 16-Jul-2024 | /M_Fe_N_din6_s_c3_012/Rh_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 | - | -614.86075305; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s_c3_012/Rh_Fe_N_din6_s_c3_012 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -614.86074133; eV | |||
 | 4-Jul-2024 | SP_B4c | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | LANL2DZ GENECP | -2746.6203915; Eh | |||
 | 4-Jul-2024 | SP_B4 | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | LANL2DZ GENECP | -4708.6394774; Eh | |||
 | 5-Sep-2023 | /Adsorptions/Cu₂-Zn₅ZrOx-b/HCOO-Cu₂-Zn₅ZrOx-b-configurations HCOO-Cu₂-Zn₅ZrOx-b-conf3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1751.42910091; 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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