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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-scnrhh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-983.4886865; Eh
	8-Nov-2018	/water/complexes aq-piridinaticl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1687.3017044; Eh
	8-Nov-2018	/water/complexes aq-scnfecl3-	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1996.1068772; Eh
	29-Jan-2018	t9_nap	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d); SDD	-3504.74831681; Eh
	29-Jan-2018	t_2a-2´	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D	6-31g(d); SDD	-2924.19432621; Eh
	29-Jan-2018	t_8-12	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D	6-31g(d); SDD	-3197.67996738; Eh
	29-Jan-2018	t4	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d); SDD	-2735.71101326; Eh
	28-May-2022	/AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-NiAl-COCH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-398.88399818; eV
	8-Nov-2018	/water/complexes aq-scnniph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1005.3107133; Eh
	8-Nov-2018	/water/complexes aq-salcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-2021.7909942; Eh

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