Table shows the calculated isotropic and anisotropic 55 Mn and 14 N hfcs using BS-DFT calculations on models of methanol and glycerol interactions with the WOC for the S3 state. Small magnitude negative Mn hfcs are calculated for Mn3 and Mn4 and large magnitude negative values, near 100 MHz, are calculated for the Mn1 and Mn2 positions. The small magnitude hfcs for the Mn3 and Mn4 positions can be explained by a dimer of dimers model for the S = 3 spin state, or more exactly by the almost equal contribution of the two lowest energy broken symmetry states (notated for Mn1-Mn4) ααβα and αααβ as explained in detail previously. Table 1 also compares the calculated values with those reported by Marchiori et al. and Chrysina et al. , who reported open cubane and closed cubane structures respectively. It is clear that good general agreement is observed between the calculated values and those proposed by Marchiori et al. Our DFT calculations suggest that the small magnitude Mn3 and Mn4 negative hfcs should be interchanged from the Marchiori et al. assignments. In addition, Marchiori et al. propose an anisotropic hfc for Mn4. This was used to explain the apparently larger zero field splitting parameter (D value) observed for the glycerol treated form and suggest a distorted octahedral geometry for Mn4. However, our calculated values in Table indicate that all the octahedral Mn(IV) ions give rise to an isotropic Mn hfc. While it has been assumed that octahedral Mn(IV) ions have low D values ≤ 0.3 cm -1 , this has been shown on both experimental and computational grounds to be incorrect, and distortion of one of the Mn ions is not required to raise the D value. The BS-DFT calculations shown herein indicate that the hfcs of all Mn ions of the complex exhibit low anisotropy.