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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Nov-2018	/vacuum/complexes oalcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-1698.49260811; Eh
	13-Apr-2021	2O-doped-Ni(100)-3x3-OCCH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-409.96661697; eV
	9-Nov-2018	/vacuum/complexes ph3nipf33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2437.16339243; Eh
	9-Nov-2018	/vacuum/complexes h2szrome3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-791.825674659; Eh
	9-Nov-2018	/vacuum/complexes piridinazncl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1856.32103581; Eh
	9-Nov-2018	/vacuum/complexes scnfecl3-	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1995.84762263; Eh
	9-Nov-2018	/vacuum/complexes piridinaaucl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1764.74076816; Eh
	9-Nov-2018	/vacuum/complexes scnagnhc	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-864.322864508; Eh
	9-Nov-2018	/vacuum/complexes piridinacucn	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-538.554859271; Eh
	9-Nov-2018	/vacuum/complexes heagnhc	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-375.926078502; Eh

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