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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Aug-2020	/freq/interactions/Ni Br_1	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-200.73771573; eV
	9-Nov-2018	/noDisp/metal_frag sin-cunh33b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-366.458099; Eh
	9-Nov-2018	/noDisp/metal_frag sin-rush4b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1690.1551833; Eh
	9-Nov-2018	/noDisp/metal_frag sin-oso3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-315.2790634; Eh
	9-Nov-2018	/noDisp/metal_frag sin-nipf33b3lyp_noNe	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2093.965254; Eh
	9-Nov-2018	/vacuum/complexes hecunh33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-369.381175428; Eh
	9-Nov-2018	/noDisp/complexes sin-xefecl3bai_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1520.1849959; Eh
	9-Nov-2018	/noDisp/complexes sin-xeyh2o5_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-435.1233768; Eh
	9-Nov-2018	/vacuum/complexes hecro3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-315.558996738; Eh
	9-Nov-2018	/water/ligands aq-h2b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-1.1755685; Eh

Results 14701-14710 of 104583 (Search time: 0.011 seconds).