Oximato bridged {MnIII6} clusters are among the best known SMMs for transition metal clusters that exhibit a very large barrier height for magnetization reversal and decent blocking temperatures. Several attempts were made to improve the magnetic properties of this family, among others, employing dicyano-metallo linkers such as [Au/Ag(CN)2]- to link two {MnIII6} clusters gained attention as this paves the way forward to construct supramolecular architecture based on {MnIII6} units and also facilitate a way to control the intercluster exchange coupling – a parameter vital to Qubit application. In this work, we have employed DFT calculations to estimate various exchange coupling constants within the {MnIII6} clusters ([MnIII6(μ3-O)2(Et-sao)6(3-py)2(MeOH)2 (M(CN)2)2] M = Au (1), Ag (2) here sao2- is the dianion of salicylaldoxime or 2-hydroxybenzaldeyhyde oxime). We have identified four different Js within the cluster based on the orientation of the Jahn-Teller axes and the MnNOM dihedral angles. The computed J values within the clusters are in the borderline of ferro and antiferromagnetic coupling, leading to a competing interaction within the cluster, and for this reason, several spin states are found to lie close to each other. The computed Js reproduce the experimental susceptibility data and yield very small/negligible {MnIII6-MI-MnIII6} intercluster interaction. The reason for such weak couplings was analysed, and a search for stronger exchange coupling was undertaken by studying in detail the J values in [{Mn(salen)(EtOH)}3{M(CN)6}] (here M = FeIII (3), CrIII (4); Salen = N,N′-bis(salicylidene)ethylenediamine) clusters. This predictive strategy suggests that incorporating a metal ion such as CrIII could be a game-changer as this promotes a very strong ferromagnetic coupling between two MnIII centers. If this prediction is attempted for oximato bridged {MnIII6} clusters, it could be very rewarding.