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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Mar-2026 | /AsMoW As01Mo06W05O39-1H-iso-18328801 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -16.35598161; Eh | |||
 | 26-Aug-2025 | /bases/aug_cc_pvtz/Cl2 opt_se-met_2Cl | Dias da Silva, Gabriela | Orca; 3.0.3; RELEASE | Geometry optimization | DFT | aug-cc-pvtz | -3401.97800030; Eh | |||
| 2-Jul-2025 | /Bulk_structure/CuWO4_3/surf/010_b 010_b | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -719.51542709; eV | |||
| 2-Jul-2025 | /Bulk_structure/CuWO4_3/surf/001_b 001_b | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -726.13128932; eV | |||
| 2-Jul-2025 | /Bulk_structure/CuWO4_3/surf/011_b 011_b | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -719.15999633; eV | |||
| 2-Jul-2025 | /Bulk_structure/CuWO4_3/surf/010_a 010_a | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -727.35345988; eV | |||
| 2-Jul-2025 | /Bulk_structure/CuWO4_3/surf/101_b 101_b | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -726.81469218; eV | |||
| 2-Jul-2025 | /Bulk_structure/CuWO4_3/surf/010 010 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -727.42012474; eV | |||
| 2-Jul-2025 | /Bulk_structure/CuWO4_3/surf/011 011 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -719.20586176; eV | |||
 | 25-Sep-2025 | /HFIP_mechanism triplet_EDA_complex | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -1123.95091422; 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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