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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Sep-2017	5_e_gas	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	ONIOM; wB97XD; UFF	lanl2dz; 6-31+g(d)	-1808.69525247; Eh
	29-Sep-2017	TSmajor_e_gas	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	ONIOM; wB97XD; UFF	lanl2dz; 6-31+g(d)	-3227.26777507; Eh
	29-Sep-2017	TSminor_e_gas	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	ONIOM; wB97XD; UFF	lanl2dz; 6-31+g(d)	-3227.26689477; Eh
	29-Sep-2017	6major_tbu_gas	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	ONIOM; wB97XD; UFF	lanl2dz; 6-31+g(d)	-3868.88823647; Eh
	29-Sep-2017	2_tbu_gas	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	ONIOM; wB97XD; UFF	lanl2dz; 6-31+g(d)	-2010.47528719; Eh
	29-Sep-2017	TSminor_c_phenyl	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	ONIOM; wB97XD; UFF	lanl2dz; 6-31+g(d)	-3829.50950985; Eh
	29-Sep-2017	TSmajor_d_gas	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	ONIOM; wB97XD; UFF	lanl2dz; 6-31+g(d)	-3868.82516852; Eh
	29-Sep-2017	8_tbu_gas	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	ONIOM; wB97XD; UFF	lanl2dz; 6-31+g(d)	-2450.15621155; Eh
	29-Sep-2017	4_tbu_gas	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	ONIOM; wB97XD; UFF	lanl2dz; 6-31+g(d)	-2450.68384961; Eh
	29-Sep-2017	6minor_tbu_gas	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	ONIOM; wB97XD; UFF	lanl2dz; 6-31+g(d)	-3868.88559260; Eh

Results 1-10 of 19 (Search time: 0.001 seconds).