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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
18-Apr-2017	/B3LYP-D3 NaFBOPh	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-862.720342085; Eh
18-Apr-2017	/wB97xD BnepF	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-393.222873443; Eh
18-Apr-2017	/wB97xD NaOPh	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-469.179789969; Eh
1-Dec-2016	/intermediateds 31_c	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-671.77930401; eV
1-Dec-2016	/intermediateds 33_c	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-653.86967282; eV
1-Dec-2016	/intermediateds 02_c	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Single point	-	-	-657.11876415; eV
1-Dec-2016	/intermediateds 32_c	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Single point	-	-	-660.26587747; eV
1-Dec-2016	/intermediateds 29_c	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Single point	-	-	-653.47254279; eV
18-Apr-2017	/wB97xD TS2_without_OPh_bis	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	LanL2DZ; 6-311G**	-2009.68772396; Eh
18-Apr-2017	/wB97xD TS2_with_OPh_mono	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	LanL2DZ; 6-311G**	-1855.51647499; Eh

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