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55
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Preliminary computations suggest that also with more coordinating water molecules a significant energy difference between trans and cis isomers continues to exist, T. J. M. de Bruin, A. T. M. Marcelis, H. Zuilhof and E. J. R. Sudhölter, unpublished results.
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This transformation takes about 2700 hours CPU time on a SGI R8000 processor.
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58
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This is additionally supported by the fact that during the early stages of the optimization the convergence criteria concerning the maximum force and root mean square force have already met, whereas the maximum displacement and root mean square displacement are still very large.
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