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Showing results 21561 to 21580 of 63313 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
20-Nov-2021	imno22nme2-pdph3_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-1184.9723809; Eh
20-Nov-2021	imno22nme2b3lyp_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G GENECP*	-713.8181212; Eh
20-Nov-2021	imno2nme2-zrcl5_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-3062.4421519; Eh
20-Nov-2021	imnph2-incl2	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-1610.54358843; Eh
20-Nov-2021	imnph2-incl2_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-1610.6163909; Eh
20-Nov-2021	imnph2-oso3	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-1004.08078033; Eh
20-Nov-2021	imnph2-oso3_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-1004.3297348; Eh
20-Nov-2021	imnph2-pdhph32	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-1503.04015621; Eh
20-Nov-2021	imnph2-pdhph32_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-1503.1005725; Eh
20-Nov-2021	imnph2-pdph3	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-1159.46454502; Eh
20-Nov-2021	imnph2-pdph3_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-1159.4774932; Eh
20-Nov-2021	imnph2-zrcl5	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-3036.85550893; Eh
20-Nov-2021	imnph2-zrcl5_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-3036.9473794; Eh
20-Nov-2021	imnph2b3lyp	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G GENECP*	-688.307848579; Eh
20-Nov-2021	imnph2b3lyp_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G GENECP*	-688.318559; Eh
20-Nov-2021	imnpri2-incl2	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-1384.32138343; Eh
20-Nov-2021	imnpri2-incl2_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-1384.4018874; Eh
20-Nov-2021	imnpri2-oso3	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-777.833439054; Eh
20-Nov-2021	imnpri2-oso3_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-778.1041695; Eh
20-Nov-2021	imnpri2-pdhph32	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-1276.81696609; Eh

Showing results 21561 to 21580 of 63313 < previous next >