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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 15-Sep-2025 | /Heptane-cleavage/Heptane-cleavage-stepped-surfaces/RuNi-Ru NiRu-Ru-C1-C6 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1473.28699635; eV | |||
 | 15-Sep-2025 | /Heptane-cleavage/Heptane-cleavage-stepped-surfaces/RuNi-Ru NiRu-Ru-C7 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1473.28699635; eV | |||
 | 15-Sep-2025 | /Heptane-cleavage/Heptane-cleavage-stepped-surfaces/Ru Ru-C3-C4-TS | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1893.54545382; eV | |||
 | 15-Sep-2025 | /Heptane-cleavage/Heptane-cleavage-stepped-surfaces/Ru Ru-C1-C6-TS | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -755.23269793; eV | |||
 | 15-Sep-2025 | /Heptane-cleavage/Heptane-cleavage-stepped-surfaces/Ru Ru-C1-C6 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1893.68546879; eV | |||
 | 15-Sep-2025 | /Heptane-cleavage/Heptane-cleavage-stepped-surfaces/Ru Ru-C7 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1893.45403216; eV | |||
 | 26-Aug-2025 | /funcionais/lpno/Cl2 opt_se-met_2Cl | Dias da Silva, Gabriela | Orca; 3.0.1; RELEASE | Geometry optimization | - | aug-cc-PVTZ; cc-pVTZ/C | -3398.17204658; Eh | |||
 | 26-Aug-2025 | /funcionais/lpno/SH opt_SH | Dias da Silva, Gabriela | Orca; 3.0.3; RELEASE | Geometry optimization | - | aug-cc-PVTZ; cc-pVTZ/C | -398.14527962; Eh | |||
 | 26-Aug-2025 | /funcionais/lpno/Cl opt_Cl | Dias da Silva, Gabriela | Orca; 3.0.1; RELEASE | Single point | - | aug-cc-PVTZ; cc-pVTZ/C | -459.57348135; Eh | |||
 | 15-Sep-2025 | /Heptane-cleavage/Heptane-cleavage-stepped-surfaces/RuNi-Ni NiRu-Ni-C3-C4-TS | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1532.84858409; 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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