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Showing results 21 to 40 of 51 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
24-Jan-2019	/Migratory_Insertion TS-3-4x(exo)	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-2095.692944; Eh
24-Jan-2019	NEt3	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-292.5253378; Eh
24-Jan-2019	Ni-cod2	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-793.6694311; Eh
24-Jan-2019	/Oxidative_addition-Halide_abstraction 1	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-1644.4308787; Eh
24-Jan-2019	/Oxidative_addition-Halide_abstraction 10	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311++G**	-1341.3020064; Eh
24-Jan-2019	/Oxidative_addition-Halide_abstraction 11	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-1781.1100789; Eh
24-Jan-2019	/Oxidative_addition-Halide_abstraction 1x(prima)	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-1329.7732566; Eh
24-Jan-2019	/Oxidative_addition-Halide_abstraction 1xx(prima)	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-1959.0444102; Eh
24-Jan-2019	/Oxidative_addition-Halide_abstraction 2	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311++G**	-1655.9144966; Eh
24-Jan-2019	/Oxidative_addition-Halide_abstraction 3	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-1781.1179749; Eh
24-Jan-2019	/Oxidative_addition-Halide_abstraction 9	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-2095.6514517; Eh
24-Jan-2019	/Oxidative_addition-Halide_abstraction 9oss	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311++G**	-2095.6567302; Eh
24-Jan-2019	/Oxidative_addition-Halide_abstraction 9t	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311++G**	-2095.6564244; Eh
24-Jan-2019	/Oxidative_addition-Halide_abstraction TS1-2	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311++G**	-2095.6499501; Eh
24-Jan-2019	/Oxidative_addition-Halide_abstraction TS1-3Ox_Add_	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-2095.6331232; Eh
24-Jan-2019	product	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-753.8312113; Eh
24-Jan-2019	/Rearrangement-Deproton-Oxidation 13	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-1769.0526315; Eh
24-Jan-2019	/Rearrangement-Deproton-Oxidation 14	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-2083.6668938; Eh
24-Jan-2019	/Rearrangement-Deproton-Oxidation 3	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-1781.1179749; Eh
24-Jan-2019	/Rearrangement-Deproton-Oxidation 4	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-2095.7334151; Eh

Showing results 21 to 40 of 51 < previous next >