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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-Feb-2019	sa-AgFe-0000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-128.16850363; eV
	9-Nov-2018	/vacuum/complexes cntame4piram	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-309.519711279; Eh
	9-Nov-2018	/vacuum/complexes clpdhph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1275.09793385; Eh
	9-Nov-2018	/vacuum/complexes cnnbnh24	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-373.783467296; Eh
	9-Nov-2018	/vacuum/complexes brznch3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-280.505253667; Eh
	9-Nov-2018	/vacuum/complexes clalcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-2083.61878710; Eh
	9-Nov-2018	/vacuum/complexes cnalcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-1716.22412979; Eh
	13-Apr-2021	NiO(100)-3x3-CH2-CHCH2CH3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-794.88230812; eV
	9-Nov-2018	/vacuum/complexes ch3-feco4axial	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-617.292677429; Eh
	9-Nov-2018	/vacuum/complexes ch3-ptf5singlete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-658.596942395; Eh

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