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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Jul-2025 | /IrO2(110)/CxHyS/Propane-2-thiol/top_Obr config_2 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -916.03393487; eV | |||
 | 19-Mar-2026 | /AsTaW As01Ta07W02O31-1H-iso-92450 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -14.03928004; Eh | |||
 | 19-Mar-2026 | /AsTaW As01Ta06W06O40-1H-iso-239662080 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -17.87367595; Eh | |||
 | 23-Jul-2025 | /IrO2(110)/CxHyS/Ethanethial/hollow_M5c-Obr config_1 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -892.36061948; eV | |||
 | 23-Jul-2025 | /IrO2(110)/CxHyS/Ethanethial/hollow_M5c-Oip config_1 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -892.36211650; eV | |||
 | 23-Jul-2025 | /IrO2(110)/CxHyS/Ethanethial/hollow_M5c-Oip config_2 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -891.58023946; eV | |||
 | 23-Jul-2025 | /IrO2(110)/CxHyS/Ethanethial/hollow_M5c-Obr config_2 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -892.67045176; eV | |||
 | 23-Jul-2025 | /IrO2(110)/CxHyS/Ethanethial/bridge_Obr config_1 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -889.91896978; eV | |||
 | 19-Mar-2026 | /AsTaW As01Ta07W04O39-1H-iso-1089513 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -17.55480942; Eh | |||
 | 19-Mar-2026 | /AsTaW As01Ta04W05O34-2H-iso-23130 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -15.11488384; 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
- 3954 Copper
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