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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Jul-2025 | /TiO2(110)/CxHyS/Propane-2-thione/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 | - | -1135.38788644; eV | |||
 | 23-Jul-2025 | /TiO2(110)/CxHyS/Propane-2-thiol/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 | - | -1143.68929649; eV | |||
 | 23-Jul-2025 | /TiO2(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 | - | -1135.03268139; eV | |||
 | 23-Jul-2025 | /TiO2(110)/CxHyS/Propane-2-thione/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 | - | -1135.13537260; eV | |||
 | 23-Jul-2025 | /TiO2(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 | - | -1135.40838929; 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 | /TiO2(110)/CxHyS/Propane-2-thione/bridge_Obr config_2 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1134.69043517; eV | |||
 | 23-Jul-2025 | /TiO2(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 | - | -1142.90894978; eV | |||
 | 23-Jul-2025 | /TiO2(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 | - | -1142.76228839; eV | |||
 | 23-Jul-2025 | /TiO2(110)/CxHyS/Propane-2-thione/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 | - | -1135.03272077; 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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