ioChem-BD Browse - Institute of Chemical Research of Catalonia: Search

Search

previous
1
...
2600
2601
2602
2603
2604
2605
2606
...
10451
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	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_TS-B-5-6-Br_NiIMes2_ossts_PhBr_t_oss_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G(d,p)	-2263.28344836; Eh
	30-Aug-2018	large_basis_D-2-Cl_NiIPhen2_e2_PhCl_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-2238.36781748; Eh
	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_1820	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2216.82402044; eV
	30-Aug-2018	large_basis_NiIMes2_distort_NiIMes2_eta2_PhI_fixCI_bb_NiL2frag	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-2018.31627941; Eh
	30-Aug-2018	large_basis_TS-A-5-6-Br_NiITMe2_ossts_PhBr_t_oss_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G(d,p)	-1181.44251873; Eh
	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
	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
	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

Results 26021-26030 of 104508 (Search time: 0.016 seconds).