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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	13-Sep-2023	zrcl5-H2eta1_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-2349.76981853; Eh
	13-Sep-2023	h2_vac	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G GENECP*	-1.17548241168; Eh
	16-Jan-2026	/FG_dataset/amides/au/111 au-37X3-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-219.34107005; eV
	26-Feb-2024	h2o_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-76.4603109305; Eh
	26-Feb-2024	h2_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-1.17384974085; Eh
	26-Feb-2024	co_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-113.340322823; Eh
	25-Jun-2024	/Intermediates/Ni/110 C3H8S	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-431.61459201; eV
	25-Jun-2024	/Intermediates/Au/110 C4H9N_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Ru/10m11 H2S_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	1-Jul-2023	Ru-4xN6-Ru-4xN6-7.68_22	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1967.40991292; eV

Results 30011-30020 of 103542 (Search time: 0.019 seconds).