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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/aromatics/rh/111 rh-44S1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -390.36808803; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics/rh/111 rh-4411-b | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -391.81544956; eV | |||
 | 15-Sep-2025 | /Heptane-cleavage/Heptane-cleavage-flat-surfaces/RuNi-Ru NiRu-Ru-C1-C6 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -618.24082129; eV | |||
 | 15-Sep-2025 | /Heptane-cleavage/Heptane-cleavage-flat-surfaces/RuNi-Ru NiRu-Ru-C3-C4 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -618.03109229; eV | |||
 | 26-Aug-2025 | /funcionais/m06/SH opt_SH | Dias da Silva, Gabriela | Orca; 3.0.3; RELEASE | Geometry optimization Minimum | DFT | 6-311+g(d) | -398.80545418; Eh | |||
 | 26-Aug-2025 | /funcionais/m06/Cl opt_Cl | Dias da Silva, Gabriela | Orca; 3.0.3; RELEASE | Single point | DFT | 6-311+g(d) | -460.26413449; Eh | |||
 | 16-Jan-2026 | /FG_dataset/group3N/ni/111 ni-37N4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -312.85857524; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/ni/111 ni-37N3-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -312.78300689; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics/rh/111 rh-6601-b | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -411.47884970; eV | |||
 | 15-Sep-2025 | /Heptane-cleavage/Heptane-cleavage-stepped-surfaces/Ni Ni-C1-C6 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1275.11118625; 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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