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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Aug-2018	small_basis_A-5-Cl_NiITMe2ClPh_2	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-1628.18762256; Eh
	30-Aug-2018	small_basis_C-4-Cl_transNiClPhIXy2	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-2552.54870847; Eh
	30-Aug-2018	small_basis_B-6-Cl_NiClIMes2	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G*	-2478.18155136; Eh
	8-Nov-2018	/water/complexes aq-nhcfecl2sextup	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1270.5088646; Eh
	2-Aug-2018	MDsnap_mono_4500	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2214.72808778; eV
	30-Aug-2018	small_basis_D-1_NiIPhen2	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(d)	-1546.03055759; Eh
	30-Aug-2018	large_basis_A-3-I_cis-NiIPhITMe2	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-1179.75532412; Eh
	9-Nov-2018	/vacuum/complexes nh2ptf5singlete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-674.629641987; Eh
	30-Aug-2018	small_basis_C-6-Cl_NiClIXy2	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G*	-2320.89440560; Eh
	30-Aug-2018	small_basis_TS-B-5-6-I_NiIMes2_IPh_ossts_fBr_1_t_scanCI_s5t_osst	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	6-31G*	-2260.95387479; Eh

Results 25751-25760 of 104508 (Search time: 0.017 seconds).