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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Nov-2018	/noDisp/complexes sin-bpincunh33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-620.8740499; Eh
	9-Nov-2018	/noDisp/complexes sin-bpinfeco4axial	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-831.3984998; Eh
	9-Nov-2018	/noDisp/complexes sin-bpincro3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-566.8049455; Eh
	9-Nov-2018	/noDisp/complexes sin-sime3ptf5singlete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1027.9795028; Eh
	9-Nov-2018	/noDisp/complexes sin-sime3mosh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1673.9170791; Eh
	9-Nov-2018	/noDisp/complexes sin-sime3cunh33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-776.1412197; Eh
	9-Nov-2018	/noDisp/complexes sin-pcl3hgi2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1898.453192; Eh
	9-Nov-2018	/noDisp/complexes sin-shgi2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-574.708501; Eh
	5-Nov-2018	c00002	Chuong Nguyën, Huu	QuantumEspresso; 6.1	Geometry optimization	pbe	Ultrasoft	-208217.717413; eV
	5-Nov-2018	c00004	Chuong Nguyën, Huu	QuantumEspresso; 6.1	Geometry optimization	pbe	Ultrasoft	-208218.933643; eV

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