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Browsing by Author Escofet, Imma

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Showing results 21 to 40 of 232 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
14-Nov-2020	32-Int3a	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-1560.79641003; Eh
14-Nov-2020	32-Int3b	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-1560.79937715; Eh
14-Nov-2020	32-TS1-2a	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RBP86	6-31G SDD GENECP*	-1560.78435382; Eh
14-Nov-2020	32-TS1-2b	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RBP86	6-31G SDD GENECP*	-1560.78286990; Eh
14-Nov-2020	32-TS1-3a	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RBP86	6-31G SDD GENECP*	-1560.78135974; Eh
14-Nov-2020	32-TS1-3b	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RBP86	6-31G SDD GENECP*	-1560.78034047; Eh
14-Nov-2020	32-TS3a-2a	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RBP86	6-31G SDD GENECP*	-1560.78909454; Eh
14-Nov-2020	32-TS3b-2b	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RBP86	6-31G SDD GENECP*	-1560.79723704; Eh
21-Feb-2022	7c	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G GENECP*	-890.035792304; Eh
21-Feb-2022	7j	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G LANL2DZ GENECP*	-904.423049858; Eh
21-Feb-2022	7l	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G LANL2DZ GENECP*	-900.860791736; Eh
21-Feb-2022	7q	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G GENECP*	-968.676459038; Eh
21-Feb-2022	7r	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G LANL2DZ GENECP*	-915.244818514; Eh
14-Nov-2020	9a-Int6	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1448.58726727; Eh
14-Nov-2020	9a-Int7a	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1448.59199111; Eh
14-Nov-2020	9a-Int7b	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1448.58561868; Eh
14-Nov-2020	9a-TS6-7a	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G SDD GENECP*	-1448.58026045; Eh
14-Nov-2020	9a-TS6-7b	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G SDD GENECP*	-1448.56561761; Eh
14-Nov-2020	9aa-Int1a	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1564.27304488; Eh
14-Nov-2020	9aa-Int1b	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1564.27204468; Eh

Showing results 21 to 40 of 232 < previous next >