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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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-2018large_basis_TS-B-5-6-I_NiIMes2_ossts_PhI_t_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G(d,p)-2261.48124081; 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_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-2018large_basis_TS-A-5-6-Cl_NiITMe2_ossts_PhCl_t_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G(d,p)-1628.46336906; Eh
thumbnail.jpeg30-Aug-2018small_basis_B-5-Cl_NiIMes2_ClPh_fromBr_t_ossts_ircrev_t_optMaseras, FeliuGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31G*-2709.75023475; 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_A-6-Cl_NiClITMe2Maseras, FeliuGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31G*-1396.62463677; Eh
thumbnail.jpeg30-Aug-2018small_basis_C-6-Cl_NiClIXy2Maseras, FeliuGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31G*-2320.89440560; Eh
thumbnail.jpeg30-Aug-2018large_basis_TS-B-5-6-Br_NiIMes2_ossts_PhBr_t_oss_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G(d,p)-2263.28344836; Eh
Results 1-10 of 47 (Search time: 0.001 seconds).