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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
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	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-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
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
4-Mar-2020	/condensation_mechanism/uo2_2no3_2h2o uo2_2no3_2h2o	Petrus, Enric	ADF; 2016	Geometry optimization	PBE	TZP	-
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	21t	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-311++G**	-3434.53612479; Eh

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