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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
24-Jul-2020	H5O2	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-
28-Nov-2017	ss-PdRe-0000	García Muelas, Rodrigo	vasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complex	Geometry optimization	-	-	-329.23177911; eV
18-Apr-2017	/M06-2X TS2_without_OPh_bis	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM062X	LanL2DZ; 6-311G**	-2009.50778624; Eh
18-Apr-2017	/M06-2X TS2_adduct_bis	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM062X	LanL2DZ; 6-311G**	-2478.66050018; Eh
18-Apr-2017	/M06-2X Int2_1_mono	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	LanL2DZ; 6-311G**	-1155.20901680; Eh
18-Apr-2017	/M06-2X TS-iso2_bis	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM062X	LanL2DZ; 6-311G**	-1616.27706235; Eh
18-Apr-2017	/M06-2X Cat	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	LanL2DZ; 6-311G**	-1091.40667549; Eh
18-Apr-2017	/M06-2X B2nep2	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	-	-586.572873825; Eh
18-Apr-2017	/M06-2X BnepOPh	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	-	-600.175852843; Eh
18-Apr-2017	/M06-2X Fluorobenzene	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	-	-331.442823131; Eh

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