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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	/TiO2(110)/Oximes/Formaldoxime/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	-	-1114.86169239; eV
	23-Jul-2025	/Ti(0001)/CxHy/Ethane config_1	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-402.79130366; eV
	23-Jul-2025	/adsorbates Methanamine	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-35.67896405; eV
	23-Jul-2025	/IrO2(110)/CxHyS/Dimethylsulfane/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	-	-900.24274215; eV
	23-Jul-2025	/RuO2(110)/Imines/Propan-2-imine/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	-	-962.07166900; eV
	23-Jul-2025	/RuO2(110)/Imines/Ethanimine/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	-	-945.28642120; eV
	23-Jul-2025	/RuO2(110)/Amines/Methanamine/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	-	-936.79460357; eV
	23-Jul-2025	/RuO2(110)/Amidines/Acetimidamide/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	-	-956.38289191; eV
	23-Jul-2025	/RuO2(110)/CxHyO/Propan-2-ol/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	-	-963.19158131; eV
	23-Jul-2025	/RuO2(110)/CxHyO/Propan-2-one/top_M5c config_2	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-956.14787915; eV

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