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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
7-Jun-2022 | RuCl2-H_2xN5+2xN6 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1306.55573685; eV | ||||
30-Nov-2022 | /Profiles/c-ZnZrOx c-ZnZrOx-r08a09 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -462.45161528; eV | ||||
28-Sep-2022 | /FG_dataset/aromatics/ag/111 ag-55N1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -197.16623318; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/gas 4aZf | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -89.86611798; eV | ||||
28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Li-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 | - | -1396.54130458; eV | ||||
30-Nov-2022 | /Profiles/c-ZnZrOx c-ZnZrOx-r0304a | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -461.79560295; eV | ||||
30-Nov-2022 | /Profiles/c-ZnZrOx c-ZnZrOx-r0304b | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -461.38520784; eV | ||||
28-Sep-2022 | /FG_dataset/aromatics/ag/111 ag-55N1-b | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -197.01947174; eV | ||||
28-Sep-2022 | /FG_dataset/aromatics/ag/111 ag-45N1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -188.24770184; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/gas 4aZk | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -89.47953894; eV |
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Subject
- 4109 Electrochemical CO₂ reduction
- 3239 Carbon
- 3031 Pyridinic
- 3031 Pyrrolic
- 3021 Graphene
- 3021 Single Atom Catalyst
- 2971 Nitrogen
- 2449 Explicit solvation
- 2127 Hubbard
- 2051 Copper
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