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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Nov-2018	/water/complexes aq-brhgi2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	sdd	-190.0946281; Eh
	9-Nov-2018	/vacuum/complexes nme3pdph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-645.610893308; Eh
	4-Mar-2020	/condensation_mechanism/uo2_2no3_2h2o uo2_2no3_2h2o	Petrus, Enric	ADF; 2016	Geometry optimization	PBE	TZP	-
	13-Jul-2018	TS8t-9t-C2	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-311++G**	-3663.58083308; Eh
	13-Jul-2018	TS8t-9t-C3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-311++G**	-3663.58586922; Eh
	28-May-2022	/AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Ni-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-344.28736614; eV
	13-Jul-2018	H2O	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D	6-311++G**	-76.4230585533; Eh
	23-Jul-2018	/Surfaces Ni100-1H	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	DFT	-	-219.07498747; eV
	23-Jul-2018	/Molecules isobutane	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	DFT	-	-73.83201054; eV
	8-Nov-2018	/water/complexes aq-bpinhgi2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-430.6726097; Eh

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