Table : QC shifts (Cal = Orb+Dip+Con) (in ppm) in the CoTp 2 complex according to eq. 1 (as δ K = -σ K × 10 6 ) where the χ s tensors were determined according to PV, BB and VV approaches (eq. 10 to eq. 9) and the hyperfine tensors (A K ) were determined from the two QC methods, namely the unrestricted DFT ZORA-PBE0 (PBE0) and SO-CASSCF (SO-CAS). The orbital (Orb) and contact (Con) contributions (in ppm) are calculated at unrestricted DFT ZORA-PBE0/IGLO-III level of theory. The experimental dipolar (Dip) shifts are evaluated based on the simple PD approximation δ dip K =