10.1021/ja048141e.s001 Juan E. Peralta Juan E. Peralta Verónica Barone Verónica Barone Gustavo E. Scuseria Gustavo E. Scuseria Rubén H. Contreras Rubén H. Contreras Density Functional Theory Calculation of Indirect Nuclear Magnetic Resonance Spin−Spin Coupling Constants in C<sub>70</sub> American Chemical Society 2004 benchmark calculations constant prediction C 70 Density Functional Theory Calculation information density C 70 fullerene Spin B 3LYP NMR Resonance Constant coupling basis Indirect Nuclear 2004-06-23 00:00:00 Dataset 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 We calculate NMR spin−spin coupling constants in the C<sub>70</sub> 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.