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Villa Research Group

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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)/Amides/Acetamide/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	-	-1135.18319105; eV
	23-Jul-2025	/TiO2(110)/Amides/Acetamide/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	-	-1135.18084163; eV
	23-Jul-2025	/TiO2(110)/Amides/Acetamide/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	-	-1134.97568654; eV
	23-Jul-2025	/TiO2(110)/Amides/Acetamide/bridge_Obr config_3	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1133.95792861; eV
	23-Jul-2025	/TiO2(110)/Amides/Acetamide/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	-	-1134.95137135; eV
	19-Mar-2026	/AsTaW As01Ta07W04O39-1H-iso-14637890	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-17.55317860; Eh
	19-Mar-2026	/AsTaW As01Ta04W07O39-1H-iso-2419273	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-17.27252587; Eh
	19-Mar-2026	/AsTaW As01Ta05W07O40-1H-iso-163446	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-17.72636468; Eh
	19-Mar-2026	/AsTaW As01Ta03W09O40-0H-iso-433	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-17.45019376; Eh

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