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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom39_w3_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-3602.3623148; Eh
	25-Jun-2024	/Intermediates/Cu/110 C4H8O2_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-331.56879890; eV
	4-Sep-2023	m06hfSP_I4	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06HF	6-311+G(D,P) SDD GENECP	-1060.9244882; Eh
	11-Sep-2023	/intermediates Cu(100)-6x6-Cu(dmphen)	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-880.56641861; eV
	13-Sep-2023	conh35-H2eta1_vacuum1	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RB3LYP	6-31+G SDD GENECP*	-428.818752865; Eh
	13-Sep-2023	cro3-H2eta1_vacuum	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-313.827545598; Eh
	13-Sep-2023	auph3-H2eta1_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-479.956332586; Eh
	31-Jul-2023	/M_S_SACs/M_sq_C5S2_d1/Pd_sq_C5S2_d1 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-636.55432318; eV
	31-Jul-2023	/M_S_SACs/M_sq_C5S2_d1/Os_sq_C5S2_d1 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-639.23673670; eV
	31-Jul-2023	/M_S_SACs/M_sq_C5S2_d1/Pt_sq_C5S2_d1 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-637.97984886; eV

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