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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-Nov-2025 | H2P2Tc4W20O79_SP0 | Hosseini, Farzaneh | AMS; 2021.101; r94406 | Single point | PBE0 == Not Default == | TZP | -1221.275044; eV | |||
 | 14-Nov-2025 | H2P2Tc4W20O79_SP16 | Hosseini, Farzaneh | AMS; 2021.101; r94406 | Geometry optimization | PBE | - | -943.466427; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/os/0001 os-4bN5-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -605.31060303; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/os/0001 os-4bN6-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -605.42889787; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics/ag/111 ag-8a01-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -235.38424721; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics/ag/111 ag-7801-b | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -218.65867522; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_as/M_Fe_N_din6_as_c3_163/Ag_Fe_N_din6_as_c3_163 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -629.82438530; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_as/M_Fe_N_din6_as_c1_1/Cu_Fe_N_din6_as_c1_1 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -632.67667780; eV | |||
 | 19-Mar-2026 | /AsMoW As01Mo01W05O22-1H-iso-4 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -9.11695492; Eh | |||
 | 16-Jul-2024 | /M_Fe_N_din4_x2/M_Fe_N_din4_x2_c2_g_v2/Ag_Fe_N_din4_x2_c2_g_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -630.07322766; 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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