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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Mar-2026 | /AsTaW As01Ta03W08O39-3H-iso-2540233 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -17.21347965; Eh | |||
 | 18-Mar-2026 | /AsTaW As01Ta02W07O34-2H-iso-3600 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -14.91946180; Eh | |||
 | 18-Mar-2026 | /AsTaW As01Ta04W01O19-1H-iso-24 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -8.48764090; Eh | |||
 | 18-Mar-2026 | /AsTaW As01Ta04W01O19-0H-iso-33 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -8.46604390; Eh | |||
 | 23-Jul-2025 | /IrO2(110)/CxHyS/Propane-2-thiol/hollow_M5c-Obr config_3 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -917.83360556; eV | |||
 | 23-Jul-2025 | /IrO2(110)/CxHyS/Propane-2-thiol/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 | - | -914.57264610; eV | |||
 | 23-Jul-2025 | /IrO2(110)/CxHyS/Propane-2-thiol/top_M5c config_1 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -917.83168065; eV | |||
 | 23-Jul-2025 | /IrO2(110)/CxHyS/Propane-2-thiol/top_M5c config_2 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -917.74358320; eV | |||
 | 23-Jul-2025 | /IrO2(110)/CxHyS/Propane-2-thiol/top_Obr config_3 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -914.88011896; eV | |||
 | 23-Jul-2025 | /IrO2(110)/CxHyS/Propane-2-thiol/top_Obr config_1 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -914.69746711; 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
- 3954 Copper
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