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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-4-Cl_NiClPhITMe2	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-1628.28851585; Eh
	12-Apr-2021	TS_entLL2_freq	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	UB3LYP	DEF2SVP	-11056.6823961; Eh
	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-A-5-6-Cl_NiITMe2_ossts_PhCl_t_oss_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G(d,p)	-1628.48697466; Eh
	2-Aug-2018	MDsnap_mono_1940	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2216.10527387; 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
	30-Aug-2018	large_basis_A-3-Br_cis-NiBrPhITMe2_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-1181.53805248; 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_B-6-I_NiIIMes2_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G(d,p)	-2029.87272324; Eh
	2-Aug-2018	MDsnap_mono_1620	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2214.96365463; eV

Results 26031-26040 of 104508 (Search time: 0.016 seconds).