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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	20-May-2025	sp_CF3SO2_anion	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	DEF2TZVPP	-886.4604057; Eh
	20-May-2025	sp_product	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	DEF2TZVPP	-3300.501662; Eh
	20-May-2025	sp_SO2	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	DEF2TZVPP	-548.7281389; Eh
	20-May-2025	sp_triplet_EDA_complex_chloro_trifluoromethylation	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	DEF2TZVPP	-1735.1472719; Eh
	20-May-2025	sp_radical_interm_CF3_phenyl_ring_4-Ph-1-butene	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	DEF2TZVPP	-726.2186094; Eh
	20-May-2025	sp_radical_interm_CF3_internal_4-Ph-1-butene	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	DEF2TZVPP	-726.249851; Eh
	20-May-2025	7_b3lyp	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-2463.40745155; Eh
	20-May-2025	7_m062x	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	GENECP	-2462.2911948; Eh
	20-May-2025	7_bp86	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	GENECP	-2463.5498782; Eh
	20-May-2025	7_dplno	Arranz, Isabel	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-2450.31904730; Eh

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