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However, at the MP2\/I level 6a also does not exist and optimizes to 5? H2O."},{"key":"10.1002\/(SICI)1096-987X(199909)20:12<1254::AID-JCC5>3.0.CO;2-F-BIB41","doi-asserted-by":"crossref","first-page":"3630","DOI":"10.1021\/ja00036a008","volume":"114","author":"Krauss","year":"1992","journal-title":"J Am Chem Soc"},{"key":"10.1002\/(SICI)1096-987X(199909)20:12<1254::AID-JCC5>3.0.CO;2-F-BIB42","unstructured":"Ultimately, molecular dynamics simulations should be performed for a sampling of the configuration space on the free energy surface. Polycyclic H-bonded motifs as in 5?H2O and 5?2H2O are probably disfavored entropically."},{"key":"10.1002\/(SICI)1096-987X(199909)20:12<1254::AID-JCC5>3.0.CO;2-F-BIB43","unstructured":"Removal of the water molecule from 7a affords [V(O)2(glygly)?]? 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