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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Feb-2025	/single_point_recalculations_Eel/T25 Mo03O10-1H	Junkers, Laura S.	ADF; 2019	Single point	PBE	TZP	-
	26-Feb-2025	/single_point_recalculations_Eel/T25 Mo03O10-0H	Junkers, Laura S.	ADF; 2019	Single point	PBE	TZP	-
	16-Jan-2026	/FG_dataset/group3N/pd/111 pd-39N1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-311.52347670; eV
	16-Jan-2026	/FG_dataset/aromatics/ni/111 ni-4411-b	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-308.66566120; eV
	15-Sep-2025	/Heptane-cleavage/Heptane-cleavage-stepped-surfaces/RuNi-Ni NiRu-Ni-C1-C6-TS	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1532.97374067; eV
	26-Aug-2025	/funcionais/b2plyp/intermediario_OH opt_intermediario_OH	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Geometry optimization	DFT	aug-cc-pVTZ; aug-cc-pVTZ/C	-2556.23659599; Eh
	25-Sep-2025	/side_reactions I3a	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-788.340774976; Eh
	2-Jul-2025	/Bulk_structure/CuWO4_3/surf/111_b 111_b	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-717.05892324; eV
	2-Jul-2025	/Bulk_structure/CuWO4_3/surf/001_a 001_a	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-726.49070965; eV
	2-Jul-2025	/Bulk_structure/CuWO4_3/surf/011_a 011_a	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-717.80281854; eV

Results 84541-84550 of 104079 (Search time: 0.051 seconds).