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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-2018small_basis_TS-B-2x-3x-Cl_NiIMes_e2PhCl_1_scanCCl_s9tsMaseras, FeliuGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G*-1785.45272755; Eh
thumbnail.jpeg30-Aug-2018large_basis_D-3-Cl_cis-NiClPhIPhen2_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(d,p)-2238.43288662; Eh
thumbnail.jpeg30-Aug-2018small_basis_A-3-Br_cis-NiBrPhITMe2_sqpMaseras, FeliuGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G*-1181.26427431; Eh
thumbnail.jpeg30-Aug-2018large_basis_B-4-I_transNiIPhIMes2_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(d,p)-2261.57557418; Eh
thumbnail.jpeg30-Aug-2018small_basis_C-3-Cl_tetNiClPhIXy2Maseras, FeliuGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G*-2552.50973796; Eh
thumbnail.jpeg30-Aug-2018small_basis_PhCl_PhCl_gMaseras, FeliuGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G*-691.852584077; 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-2018large_basis_A-2-Br_NiITMe2_eta2_PhBr_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(d,p)-1181.46957691; Eh
thumbnail.jpeg30-Aug-2018small_basis_B-5-I_NiIMes2_IPh_2001_r2Maseras, FeliuGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G*-2260.95413771; Eh
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