Ab initio calculations on phenol–water |
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Authors: | Helen H. Y. Tsui Tanja van Mourik |
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Affiliation: | Department of Chemistry, Centre for Theoretical and Computational Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK |
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Abstract: | The structures of the three phenol–water minima are optimized with MP2 and the interaction-optimized DZPi basis set. Single point calculations are carried out using the slightly larger ESPB basis set, which contains a set of (s,p) bond functions at the midpoint of the hydrogen-bond. The binding energies and hydrogen-bond distances are corrected for basis set superposition error. For all minima, our binding energies De are larger than the previous theoretical estimates. Despite this, our best estimate of the binding energy D0 for the global minimum, 21.08 kJ/mol, is about 2 kJ/mol smaller than the experimental values (23.45±0.48 and 22.92±0.36 kJ/mol). |
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