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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
13-Jul-2018	15t	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-311++G**	-1383.56254280; Eh
13-Jul-2018	carbazole	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D	6-311++G**	-517.221969605; Eh
13-Jul-2018	TS8t-9t-C4	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-311++G**	-3663.57547132; Eh
13-Jul-2018	TS8t-9t	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-311++G**	-3663.58465449; Eh
13-Jul-2018	11t	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-311++G**	-3434.58993651; Eh
13-Jul-2018	2t	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-311++G**	-1824.36999735; Eh
13-Jul-2018	HOAc	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D	6-311++G**	-229.029637975; Eh
23-Jul-2018	/Molecules 1-butyne	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	DFT	-	-56.42409359; eV
8-Nov-2018	/water/complexes aq-swco5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1032.3870082; Eh
2-Aug-2018	MDsnap_trimer1_820	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2220.14944633; eV

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