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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Sep-2021	/Water/TS_water ch3i-i-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-62.8727423194; Eh
	2-Aug-2018	MDsnap_mono_1880	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2217.06041829; eV
	2-Aug-2018	MDsnap_mono_1320	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2216.33257620; eV
	2-Aug-2018	MDsnap_mono_1640	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2216.18485503; eV
	2-Aug-2018	MDsnap_mono_1740	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2217.23447342; eV
	2-Aug-2018	MDsnap_mono_1120	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2217.30532267; eV
	30-Aug-2018	large_basis_NiIMes2_distort_NiIMes2_eta2_PhBr_bb_NiL2frag	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-2018.31733565; Eh
	30-Aug-2018	large_basis_TS-C-2-3-Cl_NiIXy2_OA_PhCl_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-2552.99075166; Eh
	30-Aug-2018	small_basis_B-4-Br_NiBrPhIMes2	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-2262.81263762; Eh
	30-Aug-2018	large_basis_NiCOD2_NiCOD2_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-793.668115087; Eh

Results 12401-12410 of 104589 (Search time: 0.01 seconds).