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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	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
	30-Aug-2018	small_basis_A-6-Cl_NiClITMe2	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G*	-1396.62463677; Eh
	30-Aug-2018	small_basis_NiCODIXy_NiCODIXy	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-1327.03087490; 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-nhcconh35	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-654.5960608; 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
	9-Nov-2018	/vacuum/complexes nh2pdph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-527.084293821; Eh
	8-May-2019	/Ni(I)N4 Ni(I)N4-CO2	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-671.88701095; eV
	2-Aug-2018	MDsnap_mono_2920	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2217.72517207; eV

Results 12261-12270 of 104589 (Search time: 0.023 seconds).