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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg30-Aug-2018small_basis_PhCl_PhCl_gMaseras, FeliuGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G*-691.852584077; 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_TS-C-5-6-Cl_NiIXy2_ClPh_sptMaseras, FeliuGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-31G*-2552.42692072; Eh
thumbnail.jpeg30-Aug-2018small_basis_B-3-Cl_cis-NiClPhIMes2Maseras, FeliuGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G*-2709.79536616; Eh
thumbnail.jpeg30-Aug-2018small_basis_B-3-Br_cis-NiBrPhIMes2Maseras, FeliuGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G*-2262.77718946; 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_TS-D-2-3-Cl_NiIPhen2_eta2_PhCl_scan_s18etsMaseras, FeliuGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G*-2237.90295085; Eh
thumbnail.jpeg30-Aug-2018small_basis_TS-C-2-3-Cl_NiIXy2_OA_PhClMaseras, FeliuGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G*-2552.44396796; Eh
thumbnail.jpeg30-Aug-2018small_basis_D-4-Cl_trans-NiClPhIPhen2Maseras, FeliuGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G*-2237.98419847; Eh
thumbnail.jpeg30-Aug-2018small_basis_C-2-Cl_NiIXy2_e2PhClMaseras, FeliuGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G*-2552.44902447; Eh
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