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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_1960	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2217.05701971; eV
	2-Aug-2018	MDsnap_mono_1240	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2216.84895602; eV
	2-Aug-2018	MDsnap_mono_1820	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2216.82402044; eV
	2-Aug-2018	MDsnap_mono_900	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2216.97833734; eV
	4-Jan-2022	/protodemetalation/opt/Single_Points F_syn_SP	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-3928.4761415; Eh
	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
	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	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_1940	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2216.10527387; eV

Results 12421-12430 of 104589 (Search time: 0.009 seconds).