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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-Jul-2020 | Mo2O7_0H_BLYP | Petrus, Enric | ADF; 2019 | Geometry optimization | BLYP | TZP | -2.80506691; Eh | |||
 | 5-May-2020 | 4R-red-COOH-site-1 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1868.71220260; eV | |||
 | 15-Mar-2021 | /water_oxidation_intermediates/011/hydrated start | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Frequencies | DFT | - | -1095.34194557; eV | |||
 | 15-Mar-2021 | /water_oxidation_intermediates/011/split 4a | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Frequencies | DFT | - | -1096.57048184; eV | |||
 | 15-Mar-2021 | /water_oxidation_intermediates/011/hydrated -1 | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Frequencies | DFT | - | -1092.55893311; eV | |||
 | 28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Mg-Ref-2-t-1581-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1386.08514575; eV | |||
 | 28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Cs-Ref-2-t-1121-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1397.08868174; eV | |||
 | 28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Mg-Ref-2-t-1481-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1385.95954169; eV | |||
 | 28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Cs-Ref-2-t-1101-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1396.15111800; eV | |||
 | 28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Nd-Ref-1-t-1661-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1381.42513503; eV |
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Subject
- 10601 Heterogeneous catalysis
- 9523 Adsorption
- 9253 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 N-Oxides
- 4163 Electrochemical CO₂ reduction
- 3859 Copper
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