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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg30-Aug-2018small_basis_C-6-Cl_NiClIXy2Maseras, FeliuGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31G*-2320.89440560; Eh
thumbnail.jpeg30-Aug-2018small_basis_B-6-Cl_NiClIMes2Maseras, FeliuGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31G*-2478.18155136; Eh
thumbnail.jpeg30-Aug-2018small_basis_B-6-Br_NiBrIMes2Maseras, FeliuGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31G*-2031.16374362; Eh
thumbnail.jpeg30-Aug-2018small_basis_Phrad_Phrad_gecpMaseras, FeliuGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31G*-231.567725619; Eh
thumbnail.jpeg30-Aug-2018small_basis_TS-A-5-6-I_NiITMe2_IPh_ossts_fIMes_t_opt_fixMaseras, FeliuGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31G*-1179.39174386; Eh
thumbnail.jpeg30-Aug-2018small_basis_D-6-Cl_NiClIPhen2Maseras, FeliuGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31G*-2006.31738786; Eh
thumbnail.jpeg30-Aug-2018small_basis_THFrad_THF_rad_gMaseras, FeliuGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31G*-231.800743657; Eh
thumbnail.jpeg30-Aug-2018small_basis_B-5-Br_NiIMes2_BrPh_t_sp_scanCBr_s27_t_ts_ircfwd_t_oMaseras, FeliuGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31G*-2262.73336938; Eh
thumbnail.jpeg30-Aug-2018small_basis_B-6-I_NiIIMes2Maseras, FeliuGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31G*-2029.38580744; Eh
thumbnail.jpeg30-Aug-2018small_basis_A-6-Br_NiBrITMe2Maseras, FeliuGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31G*-949.608756254; Eh
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