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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	13-Sep-2023	ticl3_H2eta1_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-1440.08697737; Eh
	13-Sep-2023	cro3-H2eta1_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-313.846040444; Eh
	13-Sep-2023	fecl2-H2eta1_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+G SDD GENECP*	-1045.39428888; Eh
	25-Jun-2024	/Intermediates/Pd/110 C4H10O_3	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-435.77690948; eV
	25-Jun-2024	/Intermediates/Ni/111 C2H3_3	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	16-Jan-2026	/FG_dataset/amidines/cd/0001 cd-38Z1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-109.83174858; eV
	16-Jan-2026	/FG_dataset/amidines/cd/0001 cd-26Z4-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-93.00746745; eV
	16-Jan-2026	/FG_dataset/amides/au/111 au-37X4-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-219.72156448; eV
	26-Feb-2024	nhc_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-209.738607037; Eh
	6-Sep-2024	/BP86/Nb Nb04O12-1H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-

Results 27581-27590 of 103542 (Search time: 0.016 seconds).