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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
8-May-2017	Ru-4-52	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	-	-	-346.73718334; eV
18-Oct-2017	/No_Solvent/Chelate_Diol Chelate_Diol	González Fabra, Joan	ADF; 2016	Single point	DFT	TZ2P	-
18-Oct-2017	/No_Solvent/Reactants/V_BP V_BP	González Fabra, Joan	ADF; 2016	Single point	DFT	TZ2P	-
18-Oct-2017	/No_Solvent/IC_HOax IC_HOax	González Fabra, Joan	ADF; 2016	Single point	DFT	TZ2P	-
18-Oct-2017	/No_Solvent/Reactants/Diol Diol	González Fabra, Joan	ADF; 2016	Single point	DFT	TZ2P	-
18-Oct-2017	/No_Solvent/Product Product	González Fabra, Joan	ADF; 2016	Single point	DFT	TZ2P	-
8-Nov-2018	/water/complexes aq-sime3ircoph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1313.4027292; Eh
28-Nov-2017	ss-IrFe-2215	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-436.39277999; eV
12-Feb-2019	ol-RuAg-1401	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-371.81501772; eV
12-Feb-2019	ol-RhZn-1111	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-287.17531460; eV

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