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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Jul-2019	PhIO_trimer_H2O	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-311++G* GENECP*	-1030.7047479; Eh
9-Jul-2019	/EZ_substrate 4t_prod_EZ	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-311++G* GEN*	-477.2692649; Eh
9-Jul-2019	TS_2t-3t	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-311++G* GENECP*	-720.1118918; Eh
9-Jul-2019	1t	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-311++G* GENECP*	-720.1485444; Eh
9-Jul-2019	2t	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-311++G* GENECP*	-720.1467921; Eh
9-Jul-2019	React	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-311++G* GEN*	-478.509065; Eh
9-Jul-2019	H2O	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-311++G* GEN*	-76.4290007; Eh
21-Jun-2019	/OO_O/1_oxyls/2iso 2iso	Petrus, Enric	ADF; 2016	Geometry optimization	PBE	TZP	-
9-Jul-2019	TS_5t-6t	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-311++G* GENECP*	-1440.2695688; Eh
9-Jul-2019	4t-PhI	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-311++G* GENECP*	-242.9482289; Eh

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