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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
18-Apr-2017	/B3LYP 2Int-trans_bis	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-1616.78208924; Eh
18-Apr-2017	/M06-2X TS-iso1_bis	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM062X	LanL2DZ; 6-311G**	-1422.88848227; Eh
18-Apr-2017	/M06-2X TS1_bis	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM062X	LanL2DZ; 6-311G**	-1422.83475418; Eh
18-Apr-2017	/B3LYP TS1_bis	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LanL2DZ; 6-311G**	-1423.22289427; Eh
18-Apr-2017	/B3LYP BnepBenzene	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-525.130577758; Eh
18-Apr-2017	/M06-2X phosphine	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	-	-461.049678120; Eh
18-Apr-2017	/B3LYP Fluorobenzene	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-331.580394245; Eh
18-Apr-2017	/M06-2X Na	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM062X	-	-162.149036826; Eh
18-Apr-2017	/B3LYP TS2_without_OPh_bis	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LanL2DZ; 6-311G**	-2010.08629025; Eh
18-Apr-2017	/B3LYP TS2_adduct_bis	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LanL2DZ; 6-311G**	-2479.40219673; Eh

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