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Browsing by Author Morán, Lucía

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Showing results 21 to 40 of 2188 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
20-Nov-2021	aimnme2-zrcl5	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-2653.34671736; Eh
20-Nov-2021	aimnme2-zrcl5_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-2653.4517763; Eh
20-Nov-2021	aimnme2b3lyp	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G GENECP*	-304.781871325; Eh
20-Nov-2021	aimnme2b3lyp_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G GENECP*	-304.8015221; 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	aq-cp1-h2incl2	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-1037.6397157; Eh
20-Nov-2021	aq-cp1-h2oso3	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-431.318775; Eh
20-Nov-2021	aq-cp1-h2pdhph32	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-930.1347801; Eh
20-Nov-2021	aq-cp1-h2pdph3	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-586.5231078; Eh
20-Nov-2021	aq-cp1-h2zrcl5	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-2464.0004633; Eh
20-Nov-2021	aq-cp2	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G GENECP*	-194.0304557; Eh
20-Nov-2021	aq-cp2-me2incl2	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-1116.3160502; Eh
20-Nov-2021	aq-cp2-me2oso3	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-510.0066772; Eh
20-Nov-2021	aq-cp2-me2pdhph32	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-1008.8009375; Eh
20-Nov-2021	aq-cp2-me2pdph3	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-665.1864774; Eh
20-Nov-2021	aq-cp2-me2zrcl5	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-2542.6677612; 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	aq-cp3-ph2incl2	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-1499.8275676; 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-ph2pdhph32	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-1392.3087597; Eh

Showing results 21 to 40 of 2188 < previous next >