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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
17-Oct-2017	/reactions/ni ts_a22	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-690.74770573; eV
27-Oct-2017	/DFT/Pathway_1 1_7_Kubas_di-hydride_attempt	Bandeira, Nuno	ADF; 2016	Geometry optimization	DFT	TZP; DZP	-45.48940092; Eh
27-Oct-2017	/DFT/Pathway_1 1_2_BS	Bandeira, Nuno	ADF; 2016	Geometry optimization TS	DFT	TZP; DZP	-45.93738049; Eh
17-Oct-2017	/reactions/ni ts_a12	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-697.34388190; eV
17-Oct-2017	/reactions/ni ts_b04	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-696.95282631; eV
27-Oct-2017	/DFT/Pathway_2 TS2_1b	Bandeira, Nuno	ADF; 2016	Single point TS	DFT	TZP; DZP	-
17-Oct-2017	/reactions/ni ts_b03	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-695.17663275; eV
27-Oct-2017	/DFT/Pathway_3 3_2_1	Bandeira, Nuno	ADF; 2016	Geometry optimization TS	DFT	TZP; DZP	-23.31370121; Eh
17-Oct-2017	/reactions/ni ts_a44	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-591.33775664; eV
17-Oct-2017	/reactions/ni ts_a45	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-591.90527756; eV

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