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Showing results 2110 to 2129 of 63063 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
29-Sep-2017	9_Me	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UwB97XD	lanl2dz; 6-31+g(d)	-2528.74630347; Eh
29-Sep-2017	9_tbu_gas	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	ONIOM; wB97XD; UFF	lanl2dz; 6-31+g(d)	-2450.03583151; Eh
29-Sep-2017	9_tbu_solv	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UwB97XD	lanl2dz; 6-31+g(d)	-2764.57369999; Eh
26-Apr-2017	9a	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31+g(d)	-1234.63581716; 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
14-Nov-2020	9aa-Int1c	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1564.27345491; Eh
14-Nov-2020	9aa-Int2	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1564.27609729; Eh
14-Nov-2020	9aa-Int3	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1564.27825180; Eh
14-Nov-2020	9aa-Int5	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1564.29165613; Eh
14-Nov-2020	9aa-TS1a-5	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1564.25358617; Eh
14-Nov-2020	9aa-TS1b-3	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1564.25172581; Eh
14-Nov-2020	9aa-TS1c-2	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1564.25159275; Eh
14-Nov-2020	9ab-In1b	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1564.26611105; Eh
14-Nov-2020	9ab-Int1a	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1564.26158377; Eh

Showing results 2110 to 2129 of 63063 < previous next >