%0 Generic %A Peralta, Juan E. %A Barone, Verónica %A Scuseria, Gustavo E. %A Contreras, Rubén H. %D 2004 %T Density Functional Theory Calculation of Indirect Nuclear Magnetic Resonance Spin−Spin Coupling Constants in C70 %U https://acs.figshare.com/articles/dataset/Density_Functional_Theory_Calculation_of_Indirect_Nuclear_Magnetic_Resonance_Spin_Spin_Coupling_Constants_in_C_sub_70_sub_/3334984 %R 10.1021/ja048141e.s001 %2 https://acs.figshare.com/ndownloader/files/5174200 %K benchmark calculations %K constant %K prediction %K C 70 %K Density Functional Theory Calculation %K information %K density %K C 70 fullerene %K Spin %K B 3LYP %K NMR %K Resonance %K Constant %K coupling %K basis %K Indirect Nuclear %X We calculate NMR spin−spin coupling constants in the C70 fullerene by means of density functional theory. We show that using a hybrid density functional (B3LYP) and an adequate basis set (cc-pCVDZ-sd), excellent agreement with experimental values can be achieved for one-bond couplings. These benchmark calculations suggest that theoretical predictions of NMR spin−spin couplings can be extremely valuable for discerning structural information of fullerenes. %I ACS Publications