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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg30-Aug-2018small_basis_TS-B-5-6-Br_NiIMes2_BrPh_t_sp_scanCBr_s27_t_tsMaseras, FeliuGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUB3LYP6-31G*-2262.72968229; 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_C-6-Cl_NiClIXy2Maseras, FeliuGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31G*-2320.89440560; Eh
thumbnail.jpeg30-Aug-2018small_basis_TS-B-5-6-I_NiIMes2_IPh_ossts_fBr_1_t_scanCI_s5t_osstMaseras, FeliuGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUB3LYP6-31G*-2260.95387479; Eh
thumbnail.jpeg30-Aug-2018small_basis_TS-A-5-6-Br_NiITMe2_ha_BrPh_fIMes_fix_t_osstsMaseras, FeliuGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUB3LYP6-31G*-1181.16693544; Eh
thumbnail.jpeg30-Aug-2018small_basis_TS-C-5-6-Cl_NiIXy2_ClPh_spt_osstsMaseras, FeliuGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUB3LYP6-31G*-2552.45397196; 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_TS-A-5-6-Cl_NiITMe2_ha_ClPh_fIMes_fix_t_osstsMaseras, FeliuGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUB3LYP6-31G*-1628.17471149; 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
Results 1-10 of 47 (Search time: 0.001 seconds).