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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
15-Oct-2018	4_2_b	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+g(d)	-1362.23880144; Eh
15-Oct-2018	TS1_2_b	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	6-31+g(d)	-1362.23444828; Eh
15-Oct-2018	5_6_b	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+g(d)	-1247.71468081; Eh
15-Oct-2018	4_6_b	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+g(d)	-1362.23756732; Eh
15-Oct-2018	4_4_b	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+g(d)	-1362.23871153; Eh
8-Mar-2018	(IPr)2NiCl2	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	ONIOM; wB97XD; UFF	6-311+G**	-2466.34392618; Eh
8-Mar-2018	c4	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	ONIOM; wB97XD; UFF	6-311+G**	-1875.11346063; Eh
8-Mar-2018	Py_rad	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UwB97XD	6-311+G**	-247.578117541; Eh
8-Mar-2018	-OtBu	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311+G**	-233.110957850; Eh
8-Mar-2018	Benzene	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311+G**	-232.225533473; Eh

Results 2741-2750 of 12842 (Search time: 0.005 seconds).