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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
8-May-2019	/MnN4-O MnN4-O-H	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-661.05441314; eV
4-Mar-2020	/condensation_mechanism/uo2_2no3_h2o_oh/monodentate monodentate	Petrus, Enric	ADF; 2016	Geometry optimization	PBE	TZP	-
4-Mar-2020	/condensation_mechanism/uo2_2no3_h2o_oh/bidentate bidentate	Petrus, Enric	ADF; 2016	Geometry optimization	PBE	TZP	-
4-Mar-2020	/condensation_mechanism/u2o4_2oh_2py u2o4_2oh_2py	Petrus, Enric	ADF; 2016	Geometry optimization	PBE	TZP	-
12-Feb-2019	sa-RuPt-0011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-427.93760417; eV
13-Jul-2018	C6H6RuCl2	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D	6-311++G**	-1246.79705734; Eh
13-Jul-2018	12t	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-311++G**	-2401.32022774; Eh
13-Jul-2018	19t	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-311++G**	-1607.97369138; Eh
13-Jul-2018	18t	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-311++G**	-1090.74468718; Eh
13-Jul-2018	3t	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-311++G**	-1824.36834853; Eh

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