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Browsing by Author Segado, Mireia

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
13-Jan-2026	/Decametalates/Nb/OPT_IR OPT_IR	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	DEF2TZVP	-2681.66029039; Eh
13-Jan-2026	/Decametalates/Nb/Qmodel1_CHELP_LANL2DZ Qmodel1_CHELP_LANL2DZ	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	6-31G LANL2DZ GENECP*	-2673.466902; Eh
13-Jan-2026	/Decametalates/Nb/Qmodel2_CHELP_def2TZVP Qmodel2_CHELP_def2TZVP	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	DEF2TZVP	-2681.6602904; Eh
13-Jan-2026	/Decametalates/Nb/Qmodel3_MDC_TZP Qmodel3_MDC_TZP	Segado, Mireia	ADF; 2019	Single point	BP86	TZP	-
13-Jan-2026	/Decametalates/Ta/OPT_IR OPT_IR	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	DEF2TZVP	-2682.39558566; Eh
13-Jan-2026	/Decametalates/Ta/Qmodel1_CHELP_LANL2DZ Qmodel1_CHELP_LANL2DZ	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	6-31G LANL2DZ GENECP*	-2688.918731; Eh
13-Jan-2026	/Decametalates/Ta/Qmodel2_CHELP_def2TZVP Qmodel2_CHELP_def2TZVP	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	DEF2TZVP	-2682.3955857; Eh
13-Jan-2026	/Decametalates/Ta/Qmodel3_MDC_TZP Qmodel3_MDC_TZP	Segado, Mireia	ADF; 2019	Single point	BP86	TZP	-
13-Jan-2026	/Decametalates/V/OPT_IR OPT_IR	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	DEF2TZVP	-11551.8308677; Eh
13-Jan-2026	/Decametalates/V/Qmodel1_CHELP_LANL2DZ Qmodel1_CHELP_LANL2DZ	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	6-31G LANL2DZ GENECP*	-2823.1897615; Eh
13-Jan-2026	/Decametalates/V/Qmodel2_CHELP_def2TZVP Qmodel2_CHELP_def2TZVP	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	DEF2TZVP	-11551.8308677; Eh
13-Jan-2026	/Decametalates/V/Qmodel3_MDC_TZP Qmodel3_MDC_TZP	Segado, Mireia	ADF; 2019	Single point	BP86	TZP	-
13-Jan-2026	/Heptametalates/Mo/OPT_IR OPT_IR	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	DEF2TZVP	-2286.87820422; Eh
13-Jan-2026	/Heptametalates/Mo/Qmodel1_CHELP_LANL2DZ Qmodel1_CHELP_LANL2DZ	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	6-31G LANL2DZ GENECP*	-2280.7006833; Eh
13-Jan-2026	/Heptametalates/Mo/Qmodel2_CHELP_def2TZVP Qmodel2_CHELP_def2TZVP	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	DEF2TZVP	-2286.8782042; Eh
13-Jan-2026	/Heptametalates/Mo/Qmodel3_MDC_TZP Qmodel3_MDC_TZP	Segado, Mireia	ADF; 2019	Single point	BP86	TZP	-
13-Jan-2026	/Keggin/Mo/X=Al/OPT_IR OPT_IR	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	DEF2TZVP	-4076.30272745; Eh
13-Jan-2026	/Keggin/Mo/X=Al/Qmodel1_CHELP_LANL2DZ Qmodel1_CHELP_LANL2DZ	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	6-31G LANL2DZ GENECP*	-1664.358621; Eh
13-Jan-2026	/Keggin/Mo/X=Al/Qmodel2_CHELP_def2TZVP Qmodel2_CHELP_def2TZVP	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	DEF2TZVP	-4076.3027274; Eh
13-Jan-2026	/Keggin/Mo/X=Al/Qmodel3_MDC_TZP Qmodel3_MDC_TZP	Segado, Mireia	ADF; 2019	Single point	BP86	TZP	-

Showing results 1 to 20 of 127 next >