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Browsing by Author Morán, Lucía

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
20-Nov-2021	a124triaznme2-incl2	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-1243.05200934; Eh
20-Nov-2021	a124triaznme2-incl2_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-1243.143164; Eh
20-Nov-2021	a124triaznme2-oso3	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-636.518317823; Eh
20-Nov-2021	a124triaznme2-oso3_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-636.8316678; Eh
20-Nov-2021	a124triaznme2-pdhph32	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-1135.55864277; Eh
20-Nov-2021	a124triaznme2-pdhph32_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-1135.6307676; Eh
20-Nov-2021	a124triaznme2-pdph3	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-792.004024346; Eh
20-Nov-2021	a124triaznme2-pdph3_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-792.0146388; Eh
20-Nov-2021	a124triaznme2-zrcl5	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-2669.40966472; Eh
20-Nov-2021	a124triaznme2-zrcl5_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-2669.4927579; Eh
20-Nov-2021	a124triaznme2b3lyp	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G GENECP*	-320.847732773; Eh
20-Nov-2021	a124triaznme2b3lyp_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G GENECP*	-320.858321; Eh
20-Nov-2021	aimnme2-incl2	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-1227.03348516; Eh
20-Nov-2021	aimnme2-incl2_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-1227.1220754; Eh
20-Nov-2021	aimnme2-oso32	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-620.536923926; Eh
20-Nov-2021	aimnme2-oso32_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-620.8364396; Eh
20-Nov-2021	aimnme2-pdhph32	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-1119.51811956; Eh
20-Nov-2021	aimnme2-pdhph32_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-1119.5844907; Eh
20-Nov-2021	aimnme2-pdph3	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-775.942826979; Eh
20-Nov-2021	aimnme2-pdph3_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-775.9631541; Eh

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