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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
20-Nov-2021	aq-pph33b3lyp	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G GENECP*	-1036.3474011; Eh
20-Nov-2021	aq-cp1	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G GENECP*	-115.3692526; Eh
20-Nov-2021	cp4-nme2incl2	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-1305.60521131; Eh
20-Nov-2021	aq-cp3-ph2pdhph32	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-1392.3087597; Eh
20-Nov-2021	aq-cp3-ph2zrcl5	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-2926.1776645; Eh
20-Nov-2021	aq-cp5-nhmeomeoso3	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-640.6024051; Eh
20-Nov-2021	aq-cp3-ph2oso3	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-893.5334266; Eh
20-Nov-2021	aq-cp3-ph2pdph3	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-1048.6934746; Eh
20-Nov-2021	aq-cp3	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G GENECP*	-577.5354825; Eh
20-Nov-2021	cp3	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	6-31+G*	-

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