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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
23-Jul-2018	/Surfaces Pt100-8H	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	DFT	-	-273.34323601; eV
8-Nov-2018	/water/complexes aq-snbnh24	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-679.3035705; Eh
8-Nov-2018	/water/complexes aq-sniph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-912.5626118; Eh
4-Mar-2020	/condensation_mechanism/u2o4_2oh_4py u2o4_2oh_4py	Petrus, Enric	ADF; 2016	Geometry optimization	PBE	TZP	-
13-Jul-2018	21t	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-311++G**	-3434.53612479; Eh
13-Jul-2018	product	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D	6-311++G**	-1033.23989952; Eh
13-Jul-2018	5t	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-311++G**	-1321.96267939; Eh
13-Jul-2018	O2	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-311++G**	-150.299476879; Eh
8-Nov-2018	/water/complexes aq-spdhph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1213.1924545; Eh
8-Nov-2018	/water/complexes aq-soso3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-714.5956378; Eh

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