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Showing results 4128 to 4147 of 63063 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
20-Nov-2021	aq-cp8-nipr2zrcl5	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-3046.566939; Eh
20-Nov-2021	aq-incl2b3lyp	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-922.1682669; Eh
20-Nov-2021	aq-nh3b3lyp	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G GENECP*	-56.5626101; Eh
20-Nov-2021	aq-nh3incl2	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-978.8141485; Eh
20-Nov-2021	aq-nh3oso3	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-372.4740325; Eh
20-Nov-2021	aq-nh3pdhph32	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-871.3069314; Eh
20-Nov-2021	aq-nh3pdph3	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-527.6917522; Eh
20-Nov-2021	aq-nh3ZrCl5	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-2405.1891483; Eh
20-Nov-2021	aq-nme3b3lyp	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G GENECP*	-174.4880093; Eh
20-Nov-2021	aq-nme3incl2	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-1096.7441004; Eh
20-Nov-2021	aq-nme3oso3	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-490.4070227; Eh
20-Nov-2021	aq-nme3pdhph32	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-989.231467; Eh
20-Nov-2021	aq-nme3pdph3	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-645.6160916; Eh
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-oso3b3lyp	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-315.8111485; Eh
20-Nov-2021	aq-PdHPH32b3lyp	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-814.7048827; Eh
20-Nov-2021	aq-PdPH3b3lyp	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-471.093518; Eh
20-Nov-2021	aq-ph3b3lyp	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G GENECP*	-343.1413343; Eh
20-Nov-2021	aq-ph3incl2	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-1265.3706925; Eh
20-Nov-2021	aq-ph3oso3	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-659.0529585; Eh

Showing results 4128 to 4147 of 63063 < previous next >