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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-OD-Cu-254-HOCCOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1872.01133937; eV | |||
 | 10-Jul-2022 | /solvation sol-off-OD-Cu-254-OCCHOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1872.53515849; eV | |||
 | 10-Jul-2022 | /solvation sol-on-OD-Cu-254-OCCHOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1873.16586645; eV | |||
 | 10-Jul-2022 | /solvation sol-off-OD-Cu-254-OCCHO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1868.55148376; eV | |||
 | 10-Jul-2022 | /solvation sol-on-OD-Cu-254-OCCHO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1869.12437839; eV | |||
 | 10-Jul-2022 | /solvation sol-off-OD-Cu-254-CHO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1852.50500622; eV | |||
 | 10-Jul-2022 | /solvation sol-on-OD-Cu-254-CHO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1853.09673596; eV | |||
 | 10-Jul-2022 | /solvation sol-on-OD-Cu-255-O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1841.65944695; eV | |||
 | 25-Jun-2024 | /Intermediates/Pt/100 C4H10N2_20 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -366.85469390; eV | |||
 | 10-Jul-2022 | /solvation sol-off-OD-Cu-255-OCHCH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1870.06538753; 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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