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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Aug-2018	MDsnap_mono_1860	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2216.95803350; eV
	2-Aug-2018	MDsnap_mono_1500	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2215.78391453; eV
	2-Aug-2018	MDsnap_mono_720	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2216.52407118; eV
	30-Aug-2018	large_basis_TS-B-5-6-I_NiIMes2_ossts_PhI_t_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G(d,p)	-2261.48124081; Eh
	30-Aug-2018	large_basis_TS-B-2-3-Br_NiIMes2_oa_PhBr_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-2263.26590917; Eh
	30-Aug-2018	large_basis_A-2-Cl_NiITMe2_eta2_PhCl_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-1628.52099082; Eh
	30-Aug-2018	large_basis_D-3-Cl_cis-NiClPhIPhen2_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-2238.43288662; Eh
	30-Aug-2018	large_basis_B-6-I_NiIIMes2_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G(d,p)	-2029.87272324; Eh
	30-Aug-2018	large_basis_PhCl_PhCl_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-691.950431153; Eh
	2-Aug-2018	MDsnap_mono_1720	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2217.20325520; eV

Results 12431-12440 of 104589 (Search time: 0.009 seconds).