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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
23-Aug-2018	/solvation/no_solv toluene	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex	Geometry optimization	DFT	-	-92.86922584; eV
3-Nov-2017	Pd-TPP_TS3	Fako, Edvin	vasp; 5.4.4; 19Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	-	-	-436.92592053; eV
6-Nov-2017	/Subs_Diol/TS-OV TS-OV-2	González Fabra, Joan	ADF; 2016	TS	DFT	TZ2P	-
8-Nov-2018	/water/complexes aq-sime3ptf5singlete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1028.3094854; Eh
8-Nov-2018	/water/complexes aq-sime3rhh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-901.7614031; Eh
8-Nov-2018	/water/complexes aq-sime3pdph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-880.5007698; Eh
8-Nov-2018	/water/complexes aq-sime3rhh2o5_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-901.7558704; Eh
9-Nov-2018	/vacuum/complexes pcl3alcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-3345.24193619; Eh
29-Feb-2016	Int3b-trans-cis-solv	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-3793.37733200; Eh
27-Oct-2017	/DFT/Pathway_3 TS3_3_1	Bandeira, Nuno	ADF; 2016	TS	DFT	TZP; DZP	-46.63839251; Eh

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