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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/group3N/cu/111 cu-37N4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -232.32409833; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/cu/111 cu-37N5-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -233.40740659; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/cu/111 cu-39N1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -241.28136418; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics/cu/111 cu-45N1-b | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -234.42239135; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics/cu/111 cu-45N1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -234.42633524; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics/cu/111 cu-55N1-b | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -243.45857296; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics/cu/111 cu-55N1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -243.48792916; eV | |||
 | 23-Jul-2025 | /Ti(0001)/CxHyO/Acetaldehyde config_1 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -404.44321737; eV | |||
 | 26-Aug-2024 | geom86_nox_w9_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1011.4001829; Eh | |||
| 26-Aug-2024 | geom86_nox_w7_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -858.5243706; Eh |
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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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