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Browsing by Author Escofet, Imma

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
27-Mar-2023	11a	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G GENECP*	-1681.99614607; Eh
8-Jan-2020	1a	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31G GEN*	-540.276142487; Eh
27-Mar-2023	1a	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G GENECP*	-890.034548813; Eh
14-Nov-2020	24-In-Int2	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31G LANL2DZ GENECP*	-613.609319868; Eh
14-Nov-2020	24-In-Int3	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31G LANL2DZ GENECP*	-613.619052439; Eh
14-Nov-2020	24-Int1	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-1179.30316221; Eh
14-Nov-2020	24-Int2	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-1179.30573929; Eh
14-Nov-2020	24-Int3	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-1179.30322281; Eh
14-Nov-2020	24-TS1_2	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RBP86	6-31G SDD GENECP*	-1179.28834677; Eh
14-Nov-2020	24-TS1_3	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RBP86	6-31G SDD GENECP*	-1179.28460928; Eh
14-Nov-2020	24-TS3_2	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RBP86	6-31G SDD GENECP*	-1179.29900272; Eh
14-Nov-2020	26-Int1	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31G SDD GENECP*	-1139.24482632; Eh
14-Nov-2020	26-Int5	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31G SDD GENECP*	-1139.26531603; Eh
14-Nov-2020	26-TS1-5	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	6-31G SDD GENECP*	-1139.21816081; Eh
3-Dec-2024	29	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	STO-3G	-913.374619543; Eh
8-Jan-2020	2a	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31G GEN*	-583.384583717; Eh
3-Dec-2024	30	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	STO-3G	-913.384159187; Eh
14-Nov-2020	30-In-Int4	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31G LANL2DZ GENECP*	-343.460852054; Eh
14-Nov-2020	30-Int4	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31G SDD GENECP*	-908.382142047; Eh
14-Nov-2020	32-Int1	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-1560.79016818; Eh

Showing results 1 to 20 of 264 next >