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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-May-2019	/CoN4-H2O CoN4-H2O-clean	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-664.63066258; eV
	4-Jan-2022	Pyridine	Garay Ruiz, Diego	ADF; 2019	Geometry optimization	BP86	DZP; TZP	-
	9-Nov-2018	/vacuum/complexes ncscrh2o5triplete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-960.069898828; Eh
	9-Nov-2018	/vacuum/complexes nhcgacl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1609.07947277; Eh
	9-Nov-2018	/vacuum/complexes nh3yh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-476.218229447; Eh
	9-Nov-2018	/vacuum/complexes chch2cuch3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-315.300806238; Eh
	9-Nov-2018	/vacuum/complexes nh3agnhc	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-429.641543738; Eh
	9-Nov-2018	/vacuum/complexes nh3incl2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-978.704251164; Eh
	9-Nov-2018	/vacuum/complexes chch2aucn	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-306.729753314; Eh
	9-Nov-2018	/vacuum/complexes nchniph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-607.539840873; Eh

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