Stability of the cubic water octamer

All possible conformers of the cubic water octamer have been ascertained. Ab initio optimizations were performed on each of 99 structures to determine how many unique structures exist. An analysis of the complete set of structures revealed that there are 14 unique conformers. These 14 conformers were reoptimized with four larger basis sets. The optimized energies were used to establish relative stabilities and an order of stability. Several structural properties of each conformer were then examined. From these data, a correlation was found between the hydrogen bonding characteristics and the relative stabilities of the cubic water octamers.