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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
17-Oct-2017	/reactions/ni is_b43	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-599.54584617; eV
17-Oct-2017	/reactions/ni ts_a04	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-697.03331448; eV
17-Oct-2017	/reactions/ni ts_a11	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-698.06955165; eV
17-Oct-2017	/reactions/ni is_b44	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-592.35796504; eV
17-Oct-2017	/reactions/ni ts_a17	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-598.63419291; eV
17-Oct-2017	/reactions/ni ts_a21	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-535.62348448; eV
27-Oct-2017	/DFT/Pathway_3 3_3_3_plus_product	Bandeira, Nuno	ADF; 2016	Geometry optimization TS	DFT	TZP; DZP	-46.67774979; Eh
27-Oct-2017	/DFT Starting_complex	Bandeira, Nuno	ADF; 2016	Geometry optimization	DFT	TZP; DZP	-23.30301570; Eh
27-Oct-2017	/DFT/Pathway_1 1_6	Bandeira, Nuno	ADF; 2016	Geometry optimization	DFT	TZP; DZP	-45.48865812; Eh
27-Oct-2017	/DFT/Pathway_1 TS1_3_triplet	Bandeira, Nuno	ADF; 2016	Single point	DFT	TZP; DZP	-

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