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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/group2b/os/0001 os-4812-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -591.77118473; eV | |||
 | 16-Jan-2026 | /FG_dataset/group2b/os/0001 os-3611-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -575.08722208; eV | |||
 | 16-Jan-2026 | /FG_dataset/group2b/os/0001 os-4811-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -591.75949052; eV | |||
 | 20-May-2025 | TSre_bmk_toluene | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBMK | CC-PVTZ GENECP | -1591.4725357; Eh | |||
 | 17-Jul-2025 | h_21_ni3p2 | Naeem, Muhammad Saad | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -852.31428348; eV | |||
 | 16-Jan-2026 | /FG_dataset/group2b/pd/111 pd-4a12-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -321.65473292; eV | |||
 | 16-Jan-2026 | /FG_dataset/group2b/pd/111 pd-4a11-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -321.73741142; eV | |||
 | 16-Jan-2026 | /FG_dataset/group2b/pd/111 pd-4812-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -314.23161892; eV | |||
 | 16-Jan-2026 | /FG_dataset/group2b/rh/111 rh-4812-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -406.72500856; eV | |||
 | 17-Jul-2025 | h_25_ni3p2 | Naeem, Muhammad Saad | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -863.51622302; eV |
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- 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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