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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required21-Jun-2019/Pinacolato CatNi(I)Mateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYPLanL2DZ; 6-311G**-
Login required30-Aug-2019ArFRadicalMateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-311G(D,P)-331.585968529; Eh
Login required30-Aug-2019ArBpinCsMateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYPLANL2DZ 6-311G** GEN-505.711135843; Eh
Login required30-Aug-2019ArFCsMateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYPLANL2DZ 6-311G** GEN-351.475934382; Eh
Login required30-Aug-2019ArBpinRadicalMateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-311G(D,P)-485.836323904; Eh
Login required30-Aug-2019LCuIIBpinMateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYPLANL2DZ 6-311G** GEN-911.235313223; Eh
Login required30-Aug-2019LCu2BpinFMateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYPLANL2DZ 6-311G** GEN-1011.30954874; Eh
Login required30-Aug-2019TSdirecttransIradMateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUB3LYPLANL2DZ 6-311G** GEN-813.255599961; Eh
thumbnail.jpeg25-Aug-2020/Ni_dppf_aryl/NiBrdppf2_Phrad G16_SP_BB_Benzene_OpenShellSingletNelson, DavidGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYP6-311+G(D,P) GENECP-10833.0711199; Eh
thumbnail.jpeg25-Aug-2020/Ni_dppf_aryl/Nidppf2_HATS G16_SP_BB_Benzene_OpenShellSingletNelson, DavidGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYP6-311+G(D,P) GENECP-10833.0640357; Eh
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