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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Jan-2026 | /FG_dataset/group3N/pd/111 pd-37N5-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -303.67622808; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics/ni/111 ni-4411-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -308.61081842; eV | |||
 | 15-Sep-2025 | /Heptane-cleavage/Heptane-cleavage-stepped-surfaces/RuNi-Ru NiRu-Ru-C3-C4-TS | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1470.71741383; eV | |||
 | 15-Sep-2025 | /Heptane-cleavage/Heptane-cleavage-stepped-surfaces/RuNi-Ru NiRu-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 | - | -1471.14612684; eV | |||
 | 15-Sep-2025 | /Heptane-cleavage/Heptane-cleavage-stepped-surfaces/RuNi-Ni NiRu-Ni-C1-C6 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1534.52078720; eV | |||
 | 15-Sep-2025 | /Heptane-cleavage/Heptane-cleavage-stepped-surfaces/RuNi-Ni NiRu-Ni-C3-C4 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1534.57621029; eV | |||
 | 15-Sep-2025 | /Heptane-cleavage/Heptane-cleavage-stepped-surfaces/RuNi-Ni NiRu-Ni-C7 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1534.98864587; eV | |||
 | 26-Aug-2025 | /funcionais/b2plyp/SH opt_SH | Dias da Silva, Gabriela | Orca; 3.0.3; RELEASE | Geometry optimization | DFT | aug-cc-pVTZ; aug-cc-pVTZ/C | -398.65102308; Eh | |||
 | 26-Aug-2025 | /funcionais/b2plyp/Cl opt_Cl | Dias da Silva, Gabriela | Orca; 3.0.3; RELEASE | Single point | DFT | aug-cc-pVTZ; aug-cc-pVTZ/C | -460.09566677; Eh | |||
 | 26-Feb-2025 | /single_point_recalculations_Eel/T25 Mo01O04-2H | Junkers, Laura S. | ADF; 2019 | Single point | PBE | TZP | - |
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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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