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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)/CxHyO2-3/Acetic-acid/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 | - | -903.66045185; eV | |||
| 23-Jul-2025 | /TiO2(110)/Oximes/Formaldoxime/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 | - | -1115.65686759; eV | |||
| 23-Jul-2025 | /TiO2(110)/CxHyS/Methanethiol/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 | - | -1110.29952156; eV | |||
| 23-Jul-2025 | /RuO2(110)/CxHy/Ethene/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 | - | -932.13760714; eV | |||
| 23-Jul-2025 | /TiO2(110)/Imines/Ethanimine/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 | - | -1126.13338311; eV | |||
| 23-Jul-2025 | /TiO2(110)/CxHyS/Propane-2-thione/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 | - | -1135.37416781; 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 | /RuO2(110)/CxHyO/Ethanol/hollow_M5c-Obr config_2 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -946.67735731; eV | |||
| 23-Jul-2025 | /RuO2(110)/Amidines/Formimidamide/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 | - | -939.60983743; eV | |||
| 23-Jul-2025 | /IrO2(110)/Amidines/Acetimidamide/top_M5c config_3 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -912.82801726; 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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