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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
29-Feb-2016	FCb-trans-cis-solv	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-2464.26144342; Eh
17-Oct-2017	/reactions/ni ts_b15	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-594.46608925; eV
17-Oct-2017	/reactions/ni ts_b32	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-598.40244366; eV
17-Oct-2017	/reactions/ni ts_b14	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-696.33192441; eV
27-Oct-2017	/DFT/Pathway_1 1_5	Bandeira, Nuno	ADF; 2016	Geometry optimization TS	DFT	TZP; DZP	-
17-Oct-2017	/reactions/ni ts_b16	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-594.45533125; eV
17-Oct-2017	/reactions/ni fs_a14	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-698.10672956; eV
17-Oct-2017	/reactions/ni ts_b12	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-697.38425960; eV
17-Oct-2017	/reactions/ni ts_b45	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-591.81141924; eV
17-Oct-2017	/reactions/ni D	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-697.67070931; eV

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