Accurate Energies and Structures for Large Water Clusters Using the X3LYP Hybrid Density Functional

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Su, Julius T.; Xu, Xin; Goddard, William A., III;
  • Publisher: American Chemical Society

We predict structures and energies of water clusters containing up to 19 waters with X3LYP, an extended hybrid density functional designed to describe noncovalently bound systems as accurately as covalent systems. Our work establishes X3LYP as the most practical ab init... View more
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