{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,17]],"date-time":"2026-03-17T17:48:07Z","timestamp":1773769687939,"version":"3.50.1"},"reference-count":32,"publisher":"Wiley","issue":"9","license":[{"start":{"date-parts":[[2004,9,7]],"date-time":"2004-09-07T00:00:00Z","timestamp":1094515200000},"content-version":"vor","delay-in-days":4024,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[1993,9]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>Three hydrogen\u2010bonded minima on the phenol\u2010water, C<jats:sub>6<\/jats:sub>H<jats:sub>5<\/jats:sub>OH\u2014H<jats:sub>2<\/jats:sub>O, potential energy surface were located with 3\u201321G and 6\u201331G** basis sets at both Hartree\u2013Fock and MP2 levels of theory. MP2 binding energies were computed using large \u201ccorrelation consistent\u201d basis sets that included extra diffuse functions on all atoms. An estimate of the effect of expanding the basis set to the triple\u2010zeta level (multiple <jats:italic>f<\/jats:italic> functions on carbon and oxygen and multiple <jats:italic>d<\/jats:italic> functions on hydrogen) was derived from calculations on a related prototype system. The best estimates of the electronic binding energies for the three minima are \u20137.8, \u20135.0, and \u20132.0 kcal\/mol. The consequences of uncertainties in the geometries and limitations in the level of correlation recovery are analyzed. It is suggested that our best estimates will likely underestimate the complete basis set, full CI values by 0.1\u20130.3 kcal\/mol. Vibrational normal modes were determined for all three minima, including an MP2\/6\u201331G** analysis for the most strongly bound complex. Computational strategies for larger phenol\u2013water complexes are discussed. \u00a9 John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540140904","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T00:54:30Z","timestamp":1104627270000},"page":"1027-1035","source":"Crossref","is-referenced-by-count":98,"title":["<i>Ab initio<\/i> study of hydrogen bonding in the phenol\u2013water system"],"prefix":"10.1002","volume":"14","author":[{"given":"David","family":"Feller","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Martin W.","family":"Feyereisen","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2004,9,7]]},"reference":[{"key":"e_1_2_1_2_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.432402"},{"key":"e_1_2_1_2_3","first-page":"421","volume":"23","author":"Niesar U.","year":"1989","journal-title":"Int. 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