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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	4-Jan-2022	/protodemetalation/opt E_syn	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) 6-31+G(D) LANL2DZ GENECP	-3927.38748767; Eh
	30-Aug-2018	small_basis_A-2-Cl_cisNiClPhITMe2_isom1_r_scanCCl_s15	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-1628.20971396; Eh
	30-Aug-2018	small_basis_TS-B-2-3-Br_NiIMes2_PhBr_OATS_fromCl_ts	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G*	-2262.71414736; Eh
	30-Aug-2018	small_basis_D-3-Cl_tet-NiClPhIPhen2	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-2237.96829722; Eh
	2-Aug-2018	MDsnap_mono_4940	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2215.66718295; eV
	4-Jan-2022	/protodemetalation/opt F_syn	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) 6-31+G(D) LANL2DZ GENECP	-3927.38644092; Eh
	30-Aug-2018	small_basis_TS-A-5-6-Br_NiITMe2_ha_BrPh_fIMes_fix_t_ossts	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	6-31G*	-1181.16693544; Eh
	30-Aug-2018	small_basis_A-2-Br_NiITMe2_eta2_PhBr_fCl_nosolv_solv_fixCBr	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-1181.19618111; Eh
	30-Aug-2018	small_basis_TS-C-5-6-Cl_NiIXy2_ClPh_spt_ossts	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	6-31G*	-2552.45397196; Eh
	30-Aug-2018	small_basis_B-6-Br_NiBrIMes2	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G*	-2031.16374362; Eh

Results 14091-14100 of 103542 (Search time: 0.023 seconds).