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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_a34	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-591.90072951; 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
17-Oct-2017	/reactions/ni ts_a42	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-591.87794006; eV
6-Nov-2017	/Subs_Diol/IC IC	González Fabra, Joan	ADF; 2016	Geometry optimization Minimum	DFT	TZ2P	-
8-Nov-2018	/water/complexes aq-sime3pdhph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1224.1410967; Eh
8-Nov-2018	/water/complexes aq-sime3oso3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-725.4814696; Eh
27-Oct-2017	/DFT/Pathway_3 3_2_2_triplet	Bandeira, Nuno	ADF; 2016	Geometry optimization Minimum	DFT	TZP; DZP	-46.65329050; Eh
27-Oct-2017	/DFT/Water 3_4_1	Bandeira, Nuno	ADF; 2016	Geometry optimization TS	DFT	TZP; DZP	-46.29931999; Eh
27-Oct-2017	/DFT/Pathway_2 2_2	Bandeira, Nuno	ADF; 2016	Geometry optimization	DFT	TZP; DZP	-46.70313726; Eh
27-Oct-2017	/DFT/Pathway_2 2_S=1	Bandeira, Nuno	ADF; 2016	Single point TS	DFT	TZP; DZP	-

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