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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_a33	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-592.18758768; eV
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
17-Oct-2017	/reactions/ni ts_a15	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-594.64394591; eV
17-Oct-2017	/reactions/ni ts_a32	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-591.76012828; eV
17-Oct-2017	/reactions/ni ts_a16	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-594.74867408; 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
27-Oct-2017	/DFT/Pathway_1 1_1	Bandeira, Nuno	ADF; 2016	Geometry optimization TS	DFT	TZP; DZP	-22.57311763; Eh
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

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