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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Sep-2024	/M06L/W W05O17-0H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	16-Jan-2026	/FG_dataset/group3N/au/111 au-37N4-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-211.01609395; eV
	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 octa75-4-clean	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-574.50797722; 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 octa75-5-clean	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-558.40253506; eV
	7-Nov-2024	/Reactivity octa50-3-clean	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-578.42033557; 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
	8-Nov-2024	80-Rh2-Ac4-C-pCF3Ph-CO2CH2CF3-CH4_Oxy_Int-I	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) LANL2DZ GEN	-2346.00535394; Eh

Results 80101-80110 of 104126 (Search time: 0.049 seconds).