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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-CuHCO3-E-p01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -399.56220010; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-CuHCO3-E-p03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -399.89168095; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S1_C5S1_d/Zn_sq_C4S1_C5S1_d rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -612.30969923; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S1_C5S1_d/Ir_sq_C4S1_C5S1_d rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -619.45127846; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S1_C5S1_d/Ag_sq_C4S1_C5S1_d rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -612.51664950; eV | |||
 | 13-Jun-2022 | /Frequencies g-CNH | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Frequencies | DFT | - | -1455.12049123; eV | |||
 | 13-Jun-2022 | /Frequencies g-CN | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Frequencies | DFT | - | -1451.34415945; eV | |||
 | 13-Jun-2022 | /Frequencies Int1 | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Frequencies | DFT | - | -134.16178529; eV | |||
 | 14-Jun-2024 | /Au25_clusters/Au25-charged Au23Ag2s_SH-c_charged | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | - | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-2CuC2O4-1-E-n02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -439.17752079; eV |
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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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