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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Sep-2024	/B3LYP/PMo P01Mo11O39-3H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	6-Sep-2024	/B3LYP/PMo P01Mo11O39-1H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	13-Jun-2024	Rotaxane	Aragay, Gemma	TURBOMOLE; 7.0	Geometry optimization	DFT	def2-SVP	-6018.066190537; Eh
	2-Aug-2024	ebe_2e-N-co2	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UwB97XD	CC-PVDZ GEN	-2486.50484594; Eh
	2-Aug-2024	ebe_2e	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	CC-PVDZ GEN	-2297.93657489; Eh
	2-Aug-2024	ebe	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	CC-PVDZ GEN	-2297.75802968; Eh
	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
	7-Nov-2024	/Reactivity cube25-0-OCHCH2	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	7-Nov-2024	/Reactivity cube75-0-OCHCH	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	10-Aug-2024	/beyond-Ag Au(111)-(3x3)-BMIM-CO2CH3-BMIM+H	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-

Results 78941-78950 of 104126 (Search time: 0.047 seconds).