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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/pd/111 pd-39N4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -310.94138729; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/pd/111 pd-49N1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -319.92456418; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics/ni/111 ni-45N1-b | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -314.55568686; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics/ni/111 ni-55N1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -323.58255249; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics/ni/111 ni-45N1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -314.55536778; eV | |||
 | 26-Aug-2025 | /bases/aug_cc_pvtz/Cl_SH opt_se-met_Cl-SH | Dias da Silva, Gabriela | Orca; 3.0.3; RELEASE | Geometry optimization | DFT | aug-cc-pvtz | -3340.55539865; Eh | |||
 | 26-Aug-2025 | /bases/aug_cc_pvtz/SH2 opt_se-met_2SH | Dias da Silva, Gabriela | Orca; 3.0.3; RELEASE | Geometry optimization | DFT | aug-cc-pvtz | -3279.12665449; Eh | |||
 | 2-Jul-2025 | /Bulk_structure/CuWO4_3/surf/001 001 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -726.48672318; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/pd/111 pd-4bN1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -328.21913056; eV | |||
| 19-Mar-2026 | /AsMoW As01Mo05W04O34-1H-iso-163448 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -14.32401990; Eh |
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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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