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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Jul-2025	/IrO2(110)/Imines/Methanimine/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	-	-883.03911112; eV
	23-Jul-2025	/TiO2(110)/Amines/Methanamine/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	-	-1118.80104031; eV
	23-Jul-2025	/RuO2(110)/CxHyO/Methoxymethane/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	-	-945.66884236; eV
	23-Jul-2025	/TiO2(110)/Amines/Trimethylamine/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	-	-1151.22794171; eV
	23-Jul-2025	/RuO2(110)/CxHyS/Ethanethial/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	-	-935.41570933; eV
	23-Jul-2025	/TiO2(110)/Imines/Propan-2-imine/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	-	-1142.99815562; eV
	23-Jul-2025	/adsorbates Methanol	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-30.22478718; eV
	23-Jul-2025	/adsorbates Propane	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-57.09545583; 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	/TiO2(110)/CxHyS/Propane-2-thione/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	-	-1135.35530308; eV

Results 95921-95930 of 95971 (Search time: 0.056 seconds).