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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
18-Apr-2017	/M06-2X In1_2_mono	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	LanL2DZ; 6-311G**	-961.833465951; Eh
18-Apr-2017	/B3LYP TS-iso1_bis	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LanL2DZ; 6-311G**	-1423.27042092; Eh
18-Apr-2017	/B3LYP BnepF	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-393.348893232; Eh
18-Apr-2017	/B3LYP NaOPh	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-469.310243661; Eh
18-Apr-2017	/B3LYP NaF	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-262.236780720; Eh
18-Apr-2017	/B3LYP Na	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	-	-162.186364377; Eh
1-Dec-2016	/intermediateds o_slab	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-572.72398484; eV
1-Dec-2016	/intermediateds 23_c	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-668.41710326; eV
1-Dec-2016	/intermediateds 21_c	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-667.60867404; eV
1-Dec-2016	/intermediateds oh_slab	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Single point	-	-	-575.08060529; eV

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