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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Jul-2024 | /M_Fe_N_din4_x2/M_Fe_N_din4_x2_c1_a/Zn_Fe_N_din4_x2_c1_a rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -628.50159212; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din4_x2/M_Fe_N_din4_x2_c1_a/Ni_Fe_N_din4_x2_c1_a rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -635.38089829; eV | |||
 | 17-Jul-2025 | Bulk_Ni2P | Naeem, Muhammad Saad | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -53.36792294; eV | |||
 | 14-Nov-2025 | H2P2Tc4W20O79_SP2 | Hosseini, Farzaneh | AMS; 2021.101; r94406 | Single point | PBE0 == Not Default == | TZP | -1206.553413; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics2/rh/111 rh-8611-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -436.30283747; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/gas 49N1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -77.51620218; eV | |||
 | 8-Apr-2025 | /strained100 100_nostrain-1CO | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | - | |||
 | 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine co-iro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -870.78021107; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine co-bao | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -393.84612991; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine co-cao | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -425.59111730; 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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