How flexible is the water molecule structure? Analysis of crystal structures and the potential energy surface
Literature Information
Milan R. Milovanović, Jelena M. Živković, Dragan B. Ninković, Ivana M. Stanković
Water molecules from crystal structures archived in the CSD show a relatively large range both in the bond angle and bond lengths. High level ab initio calculations at the CCSD(T)/CBS level predicted a possibility for energetically low-cost (±1 kcal mol−1) changes of the bond angle and bond lengths in a wide range, from 96.4° to 112.8° and from 0.930 Å to 0.989 Å, respectively.
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