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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Aug-2018	small_basis_A-4-Br_NiBrPhITMe2	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-1181.27264308; Eh
	30-Aug-2018	small_basis_A-4-I_NiIPhITMe2	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-1179.49143667; Eh
	8-Nov-2018	/water/complexes aq-nh3k	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-84.8451097; Eh
	15-Oct-2018	b_6	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+g(d)	-1400.50015622; Eh
	15-Oct-2018	c_11	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g(d)	-2876.55174011; Eh
	15-Oct-2018	7_1	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31+g(d)	-1304.77994527; Eh
	8-Nov-2018	/water/complexes aq-nh3feco4axial	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-633.9064967; Eh
	8-Nov-2018	/water/complexes aq-nh3fecl2sextup	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1100.846139; Eh
	8-Nov-2018	/water/complexes aq-nh3ircoph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-960.5603221; Eh
	8-Nov-2018	/water/complexes aq-nh3mosh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1321.0946113; Eh

Results 2921-2930 of 12842 (Search time: 0.004 seconds).