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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg30-Aug-2018small_basis_ITMe_ITMe_genecpMaseras, FeliuGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G*-383.459596056; Eh
thumbnail.jpeg30-Aug-2018small_basis_NiCOD2_NiCOD2Maseras, FeliuGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G*-793.490504758; Eh
thumbnail.jpeg30-Aug-2018small_basis_TS-B-2-3-Cl_NiClPhIMes2_scanCCl_s13_optts3Maseras, FeliuGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G*-2709.72833218; 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-2018small_basis_C-1_NiIXy2Maseras, FeliuGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G*-1860.60303884; Eh
thumbnail.jpeg30-Aug-2018small_basis_Phrad_Phrad_gecpMaseras, FeliuGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31G*-231.567725619; Eh
thumbnail.jpeg30-Aug-2018small_basis_B-2-Cl_NiClPhIMes2_scanCCl_s13_optts3_ircrev_optMaseras, FeliuGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G*-2709.73313454; Eh
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_NiCODIMes_B-1x_NiIMesCODMaseras, FeliuGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G*-1405.67243881; Eh
thumbnail.jpeg30-Aug-2018small_basis_IMes_IMes_gecpMaseras, FeliuGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G*-924.227017658; Eh
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