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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	5-Nov-2018	c00007	Chuong Nguyën, Huu	QuantumEspresso; 6.1	Geometry optimization	pbe	Ultrasoft	-208217.717506; eV
	3-Oct-2019	ircfor_water_sp2_ts_pdpme32_c_transnoulliu_fromDMF_calcall6	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	-	6-31+G(D,P) SDD	-3853.32304909; Eh
	9-Nov-2018	/noDisp/complexes sin-piridinaincl2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1170.4595966; Eh
	9-Nov-2018	/noDisp/complexes sin-sime3mno3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-739.2609212; Eh
	9-Nov-2018	/noDisp/complexes sin-sime3pdph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-880.4148679; Eh
	9-Nov-2018	/noDisp/complexes sin-sime3cro3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-722.085698; Eh
	9-Nov-2018	/noDisp/complexes sin-nh3incl2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-978.7011836; Eh
	9-Nov-2018	/noDisp/complexes sin-sih3-k_new	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-319.6020741; Eh
	8-May-2019	/CoN4 CoN4-CO2H	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-676.99232369; eV
	5-Nov-2018	c00011	Chuong Nguyën, Huu	QuantumEspresso; 6.1	Geometry optimization	pbe	Ultrasoft	-208217.456728; eV

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