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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Jul-2022 | /solvation sol-off-Cu(100)-p(3x3)-OCCHOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -351.98847632; eV | |||
 | 10-Jul-2022 | /solvation sol-on-Cu(100)-p(3x3)-OCCHOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -352.25408479; eV | |||
 | 10-Jul-2022 | /solvation sol-off-Cu(100)-p(3x3)-OCCHO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -347.91156853; eV | |||
 | 10-Jul-2022 | /solvation sol-on-Cu(100)-p(3x3)-CHO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -332.35088482; eV | |||
 | 3-Mar-2022 | b110_surf-peroxo-cov_100-pt_ads-xps-o48 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -735.21272537; eV | |||
 | 3-Mar-2022 | b110_surf-peroxo-cov_100-pt_ads-xps-o47 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -736.86454302; eV | |||
 | 3-Mar-2022 | b110_surf-pris-geo_opt-xps-subsurface-o09 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -712.80328172; eV | |||
 | 3-Mar-2022 | b110_surf-pris-pt_ads-xps-o46 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -718.01751554; eV | |||
 | 3-Mar-2022 | b110_surf-pris-pt_ads-xps-o47 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -718.45401550; eV | |||
 | 3-Mar-2022 | b110_surf-peroxo-cov_100-pt_ads-xps-o50 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -735.44690324; 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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