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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/carbamate_esters/zn/0001 zn-49_2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -146.38328061; eV | |||
 | 16-Jan-2026 | /FG_dataset/group4/os/0001 os-4832-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -605.94172058; eV | |||
 | 16-Jan-2026 | /FG_dataset/group4/os/0001 os-4825-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -599.04417514; eV | |||
 | 16-Jan-2026 | /FG_dataset/group4/os/0001 os-4831-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -606.22544079; eV | |||
 | 16-Jan-2026 | /FG_dataset/group4/os/0001 os-4826-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -598.88790507; eV | |||
 | 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/CuOH2/phonopy/disp_023 disp_023 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -31.24051811; eV | |||
| 28-Nov-2025 | S1' | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | DEF2TZVPP DEF2SVP GENECP | -1743.97716892; Eh | |||
| 28-Nov-2025 | S1 | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | DEF2TZVPP DEF2SVP GENECP | -1743.98791360; Eh | |||
| 28-Nov-2025 | S1'' | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | DEF2TZVPP DEF2SVP GENECP | -1743.96833543; Eh | |||
| 2-Jul-2025 | /Bulk_structure/pourbaix_diagram/Cu2O_new/phonopy/disp_001 disp_001 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -430.30551549; 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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