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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
24-Jan-2019	1-octene	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-314.5914494; Eh
24-Jan-2019	2-iodoacetanilide	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-451.2049853; Eh
24-Jan-2019	Aryl_radical	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311++G**	-439.7274623; Eh
21-Jun-2019	/B2O4(C2H4)2 Adduct	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-812.003622612; Eh
21-Jun-2019	/B2O4(C2H4)2 After_TS2	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-1827.40096556; Eh
21-Jun-2019	/B2O4(C2H4)2 B2pin2	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311G**	-508.161166289; Eh
21-Jun-2019	/B2O4(C2H4)2 Cat	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-631.524752920; Eh
21-Jun-2019	/B2O4(C2H4)2 Cs	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ	-19.7987647362; Eh
21-Jun-2019	/B2O4(C2H4)2 Cs2CO3	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-303.749524729; Eh
21-Jun-2019	/B2O4(C2H4)2 CsBCO3	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-537.976513351; Eh
21-Jun-2019	/B2O4(C2H4)2 Int1-Ni	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-1015.39415308; Eh
21-Jun-2019	/B2O4(C2H4)2 Int1-Niiso2	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-1015.36798111; Eh
21-Jun-2019	/B2O4(C2H4)2 Int2-Ni-B	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-1269.54295142; Eh
21-Jun-2019	/B2O4(C2H4)2 Int2-Ni-B2	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-1269.55678018; Eh
21-Jun-2019	/B2O4(C2H4)2 Int2-Ni-B2Cs	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-1289.43109443; Eh
21-Jun-2019	/B2O4(C2H4)2 Int2-Ni-BCs	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-1289.42221503; Eh
21-Jun-2019	/B2O4(C2H4)2 Int2-Ni-O	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-1289.37938943; Eh
21-Jun-2019	/B2O4(C2H4)2 Int3_Ni_B_C	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-1269.55460524; Eh
21-Jun-2019	/B2O4(C2H4)2 Int3_Ni_B_CCs	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-1289.43315243; Eh
21-Jun-2019	/B2O4(C2H4)2 Int3_Ni_B_OCs	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-1289.41307918; Eh

Showing results 1 to 20 of 89 next >