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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Aug-2019	TS_form_adduct_Cu	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-311G* GEN*	-835.678513296; Eh
	26-Aug-2024	geom3_w10_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-764.7270804; Eh
	30-Aug-2019	Int2_trans	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-311G* GEN*	-1577.51522380; Eh
	30-Aug-2019	ArF_Reactive	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311G(D,P)	-331.586073131; Eh
	16-Jan-2026	/FG_dataset/amidines/au/111 au-4aZf-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-241.45146382; eV
	30-Aug-2019	TSdirecttransCuP	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-311G* GEN*	-1242.97784276; Eh
	30-Aug-2019	CuTS_alter	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-311G* GEN*	-1167.22935538; Eh
	30-Aug-2019	LCuIIBpin	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-311G* GEN*	-911.235313223; Eh
	30-Aug-2019	Int-trans-mono	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-311G* GEN*	-962.123412740; Eh
	30-Aug-2019	Int-cis-mono	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-311G* GEN*	-962.119470474; Eh

Results 18561-18570 of 103542 (Search time: 0.013 seconds).