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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	7-Nov-2024	/Reactivity octa75-8-clean	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-607.83296610; eV
	7-Nov-2024	/Reactivity octa75-7-clean	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-533.29001933; eV
	7-Nov-2024	/Reactivity octa75-9-clean	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-594.18617407; eV
	7-Nov-2024	/Reactivity octa75-6-clean	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-569.15104668; eV
	7-Nov-2024	/Reactivity cube25-0-COCH2	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	8-Nov-2024	TpF27Ag-THF	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4456.84678335; Eh
	8-Nov-2024	TpF27Ag	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4224.33404722; Eh
	10-Aug-2024	/beyond-Ag Au(111)	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-112.83102963; eV
	8-Nov-2024	N2CHCF3	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GEN	-485.770434369; Eh
	8-Nov-2024	THF	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GEN	-232.468713159; Eh

Results 1341-1350 of 100138 (Search time: 0.004 seconds).