Density functional calculations of a tetradecametallic iron(III) cluster with a very large spin ground state.

Density functional theory (DFT) calculations and Monte Carlo (MC) simulations are used to calculate the exchange interactions in the Fe(III) cluster [Fe-14(bta)(6)O-6(OMe)(18)Cl-6], impossible to determine by conventional methods - the results support a huge ground state spin arising from competing antiferromagnetic interactions.