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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Nov-2024 | /C2H2_adsorption_sites/C2H2_on_vacancies_with_PtCl2 C2H2_N2C_vac | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -1928.69867577; eV | |||
| 4-Nov-2024 | /C2H2_adsorption_sites/Pristine_ECN_PtCl2 Clink-N3Clink | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1935.65955984; eV | |||
| 4-Nov-2024 | /C2H2_adsorption_sites/Pristine_ECN_PtCl2 Clink-N3C | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1935.76415875; eV | |||
| 4-Nov-2024 | /C2H2_adsorption_sites/Pristine_ECN_PtCl2 Clink-N2C | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1934.01693699; eV | |||
| 4-Nov-2024 | /C2H2_adsorption_sites/Pristine_ECN_noPt Clink-N3Clink | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1924.90487007; eV | |||
| 4-Nov-2024 | /C2H2_adsorption_sites/Pristine_ECN_noPt Clink-N3C | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1923.71729288; eV | |||
| 4-Nov-2024 | /C2H2_adsorption_sites/Pristine_ECN_noPt Clink-N2C | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1923.10388837; eV | |||
| 4-Nov-2024 | /Defects/With_PtCl2 PtCl2-N3Clink_vac | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1899.13413419; eV | |||
| 4-Nov-2024 | /Defects/With_PtCl2 PtCl2-N3C_vac | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1901.35712542; eV | |||
 | 29-Jul-2024 | E2_SM6b | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) SDD GENECP | -1062.46045668; Eh |
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Subject
- 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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