MHz, lw = 4.9 mT, respectively. The 𝐵 2 0 (1/3D) value was obtained as 318 MHz, which is smaller than the reported value, 𝐵 2 0 (1/3D) = 554.7 MHz 24 (D: axial zero-field splitting value, E: rhombic zero-field splitting value, A: hyperfine principal value, lw: Gaussian broadening) . There are some differences between the experimental and the simulated values, owing to the approximations used during simulations. These are inevitable to avoid overparameterization. Wavefunction composition and energy levels of the low-lying spin-orbit states of 2'-Me were obtained by CASSCF calculations (Table ). These energy levels correspond to the zero-field splitting of 8 S7/2