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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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-2018large_basis_B-4-I_transNiIPhIMes2_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(d,p)-2261.57557418; 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-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-2018large_basis_TS-B-2-3-Cl_NiIMes2_oa_PhCl_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(d,p)-2710.31636386; Eh
thumbnail.jpeg30-Aug-2018large_basis_D-4-Cl_trans-NiClPhIPhen2_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(d,p)-2238.44772474; Eh
thumbnail.jpeg30-Aug-2018large_basis_B-2-Cl_NiIMes2_eta2_PhCl_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(d,p)-2710.32115799; Eh
thumbnail.jpeg30-Aug-2018large_basis_C-4-Cl_transNiClPhIXy2_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(d,p)-2553.09435403; Eh
thumbnail.jpeg30-Aug-2018large_basis_NiIMes2_distort_NiIMes2_eta2_PhCl_bb_NiL2fragMaseras, FeliuGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(d,p)-2018.31962356; Eh
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