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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg30-Aug-2018small_basis_D-2-Cl_NiIPhen2_eta2_PhClMaseras, FeliuGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G*-2237.90332088; Eh
thumbnail.jpeg30-Aug-2018small_basis_C-4-Cl_transNiClPhIXy2Maseras, FeliuGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G*-2552.54870847; Eh
thumbnail.jpeg30-Aug-2018small_basis_A-5-Cl_NiITMe2ClPh_2Maseras, FeliuGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G*-1628.18762256; Eh
thumbnail.jpeg30-Aug-2018small_basis_D-3-Cl_tet-NiClPhIPhen2Maseras, FeliuGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G*-2237.96829722; Eh
thumbnail.jpeg30-Aug-2018small_basis_D-1_NiIPhen2Maseras, FeliuGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(d)-1546.03055759; Eh
thumbnail.jpeg30-Aug-2018small_basis_A-2-Cl_cisNiClPhITMe2_isom1_r_scanCCl_s15Maseras, FeliuGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G*-1628.20971396; Eh
thumbnail.jpeg30-Aug-2018small_basis_A-2-Br_NiITMe2_eta2_PhBr_fCl_nosolv_solv_fixCBrMaseras, FeliuGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G*-1181.19618111; Eh
thumbnail.jpeg30-Aug-2018small_basis_B-2-I_NiIMes2_eta2PhI_fBr_nosolv_fixCI_solvMaseras, FeliuGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G*-2260.92973630; Eh
thumbnail.jpeg30-Aug-2018small_basis_NiCOD2_NiCOD2Maseras, FeliuGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G*-793.490504758; Eh
thumbnail.jpeg30-Aug-2018small_basis_B-3-I_NiIMes2_PhIeta2_fromBrMaseras, FeliuGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G*-2260.99503146; Eh
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