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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Sep-2023 | m06hfSP_TSH1-4 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06HF | 6-311+G(D,P) SDD GENECP | -1139.5302353; Eh | |||
 | 16-Feb-2023 | /M_S_din6_as_c4_2456/Ag_S_din6_as_c4_2456 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -610.36781337; eV | |||
 | 14-Nov-2022 | /CO_CO-CO_ads Cu100_6Cl | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -343.42702153; eV | |||
| 26-Aug-2024 | geom38_nox2_w8_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1258.4642083; Eh | |||
 | 14-Nov-2022 | /Reaction_pathways Cu110-C | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -109.97546516; 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 | |||
 | 14-Nov-2022 | /CO_CO-CO_ads Cu100_3Cl-CO | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -347.34184443; 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 | /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 |
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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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