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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	20-Nov-2021	aq-nme3ZrCl5	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-2523.1072087; Eh
	20-Nov-2021	aq-pme3pdph3	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-932.2548291; Eh
	20-Nov-2021	nme3pdhph32-corr	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+G SDD GENECP*	-989.160404601; Eh
	20-Nov-2021	nme3b3lyp-of	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G GENECP*	-174.485432500; Eh
	20-Nov-2021	nh3incl2-corr	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+G SDD GENECP*	-978.704251164; Eh
	20-Nov-2021	nh3b3lyp	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+G GENECP*	-56.5559866641; Eh
	11-Feb-2022	TpBr3CuNH_v2	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-1886.67657605; Eh
	11-Feb-2022	TpBr3CuNH_v3	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-1886.67273111; Eh
	20-Nov-2021	pyc4nh-pdph3	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-719.363082267; Eh
	26-Feb-2024	ch4_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-40.5281681668; Eh

Results 10291-10300 of 12842 (Search time: 0.008 seconds).