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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
27-Oct-2017	/DFT/Pathway_1 1_6	Bandeira, Nuno	ADF; 2016	Geometry optimization	DFT	TZP; DZP	-45.48865812; Eh
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 TS1_3_triplet	Bandeira, Nuno	ADF; 2016	Single point	DFT	TZP; DZP	-
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_a15	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-594.64394591; 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
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_a14	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-696.39381987; eV
17-Oct-2017	/reactions/ni ts_a13	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-696.00921854; eV
27-Oct-2017	/DFT/Pathway_1 1_1	Bandeira, Nuno	ADF; 2016	Geometry optimization TS	DFT	TZP; DZP	-22.57311763; Eh

Results 18991-19000 of 104512 (Search time: 0.012 seconds).