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Equilibrium and activation energetics, and molecular structures in the water-catalysed lactim?lactam tautomerism of 2-pyridone: an ab initio molecular orbital study

✍ Scribed by Field, Martin J.; Hillier, Ian H.; Guest, Martyn F.

No coin nor oath required. For personal study only.

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than the C-O bond length of CH O in the gas phase by 0.044 A at the 3 MP2raug-cc-pVDZ level of theory. The structure of the CH S y moiety in