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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
21-Jun-2019	/Kioto Project After_TS2	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-1827.40096556; Eh
21-Jun-2019	/Kioto Project Int1-Niiso2	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-1015.36798111; Eh
21-Jun-2019	/M062X Adduct	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	LanL2DZ; 6-311G**	-1126.06307724; Eh
21-Jun-2019	/M062X After_borylation	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	LanL2DZ; 6-311G**	-2141.01709319; Eh
21-Jun-2019	/M062X B2pin2	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-311G**	-822.431040656; Eh
21-Jun-2019	/M062X benzofuran2	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-311G**	-383.593764879; Eh
21-Jun-2019	/M062X Cat	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	LanL2DZ; 6-311G**	-631.252139205; Eh
21-Jun-2019	/M062X Cat_	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	LanL2DZ; 6-311G**	-1329.11139647; Eh
21-Jun-2019	/M062X Cs2CO3	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	LanL2DZ; 6-311G**	-303.531425388; Eh
21-Jun-2019	/M062X CsBCO3	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	LanL2DZ; 6-311G**	-694.963285289; Eh
21-Jun-2019	/M062X Int-Ni	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	LanL2DZ; 6-311G**	-1712.81628876; Eh
21-Jun-2019	/M062X Int-Ni-pirrol	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	LanL2DZ; 6-311G**	-1692.93133972; Eh
21-Jun-2019	/M062X Int1-Ni	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	LanL2DZ; 6-311G**	-1014.95368414; Eh
21-Jun-2019	/M062X Int2_Ni_B2Cs	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	LanL2DZ; 6-311G**	-1446.05452244; Eh
21-Jun-2019	/M062X Int2_Ni_BCs	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	LanL2DZ; 6-311G**	-1446.04644462; Eh
21-Jun-2019	/M062X Int3_Ni_B_CCs	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	LanL2DZ; 6-311G**	-1446.05166896; Eh
21-Jun-2019	/M062X Int3_Ni_B_CCs2	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	LanL2DZ; 6-311G**	-1446.07813275; Eh
21-Jun-2019	/M062X Int3_Ni_B_OCs	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	LanL2DZ; 6-311G**	-1446.03253789; Eh
21-Jun-2019	/M062X PreProd_O_B	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	LanL2DZ; 6-311G**	-1446.08894394; Eh
21-Jun-2019	/M062X Prev	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	LanL2DZ; 6-311G**	-1712.77293481; Eh

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