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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-Nov-2022 | /CO_CO-CO_ads Cu100_0Cl-COCO | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -349.72835360; eV | |||
 | 14-Nov-2022 | /Reaction_pathways Cu100-CO2 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -342.33127036; eV | |||
 | 14-Nov-2022 | /Cl_stability Cu110_0Cl | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -103.25352818; eV | |||
 | 16-Feb-2023 | /M_S_din6_as_c4_2346/Pt_S_din6_as_c4_2346 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -614.85766735; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c4_2346/Pd_S_din6_as_c4_2346 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -614.38653163; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c4_2346/Pd_S_din6_as_c4_2346 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.70168118; eV | |||
 | 21-Nov-2022 | C2H3Cl-CuCl-epo2 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2052.43330191; eV | |||
 | 14-Nov-2022 | /Reaction_pathways Cu100_Cl-COCHO | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -326.69241200; eV | |||
 | 14-Nov-2022 | /CO_CO-CO_ads Cu100_6Cl-COCO | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -372.60652355; eV | |||
 | 14-Nov-2022 | /CO_CO-CO_ads Cu100_1Cl-CO | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -340.14747962; 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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