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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_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 | |||
 | 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 | |||
 | 23-Jul-2025 | /IrO2(110)/CxHyS/Dimethylsulfane/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 | - | -897.99479877; eV | |||
 | 23-Jul-2025 | /IrO2(110)/CxHyS/Propane-2-thione/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 | - | -907.08928823; eV | |||
 | 23-Jul-2025 | /IrO2(110)/CxHyS/Propane-2-thione/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 | - | -909.18164806; eV | |||
 | 23-Jul-2025 | /IrO2(110)/CxHyS/Ethanethiol/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 | - | -900.91154645; eV | |||
 | 23-Jul-2025 | /IrO2(110)/CxHyS/Ethanethiol/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 | - | -901.23415061; eV | |||
 | 23-Jul-2025 | /IrO2(110)/CxHyS/Ethanethiol/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 | - | -901.10180492; eV | |||
 | 23-Jul-2025 | /IrO2(110)/CxHyS/Propane-2-thione/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 | - | -909.26822153; eV | |||
 | 23-Jul-2025 | /IrO2(110)/CxHyS/Propane-2-thione/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 | - | -909.17563558; eV |
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Subject
- 10601 Heterogeneous catalysis
- 9523 Adsorption
- 9253 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 N-Oxides
- 4163 Electrochemical CO₂ reduction
- 3859 Copper
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