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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Aug-2025	V-NHC	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2431.63867889; Eh
	28-Nov-2024	/Grand_Canonical Au100_U-0_6	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex	Geometry optimization	DFT	-	-
	28-Nov-2024	/Grand_Canonical Au100_U-0_8	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex	Geometry optimization	DFT	-	-
	28-Nov-2024	/Grand_Canonical Au100_U-1_0	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex	Geometry optimization	DFT	-	-
	28-Nov-2024	/Grand_Canonical Au100_U-0_4	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex	Geometry optimization	DFT	-	-
	16-Jan-2026	/FG_dataset/aromatics/cd/0001 cd-44S1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-90.61299686; eV
	23-Jul-2025	/Ti(0001)/CxHy/Propylene config_1	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-412.16942443; eV
	19-Mar-2026	/AsMoW As01Mo03W08O39-3H-iso-2540233	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-16.53465686; Eh
	19-Mar-2026	/AsMoW As01Mo06W05O39-1H-iso-1633410	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-16.35691601; Eh
	19-Mar-2026	/AsMoW As01Mo08W03O39-0H-iso-11986590	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-16.22011728; Eh

Results 85471-85480 of 104079 (Search time: 0.051 seconds).