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In this article, <jats:italic>ab initio<\/jats:italic> molecular orbital theory at the MP4\/6\u2010311 ++ G(3<jats:italic>df<\/jats:italic>, 3<jats:italic>pd<\/jats:italic>) level of theory is demonstrated to predict proton affinities (PA's) for small neutral and anionic bases to within 2 kcal mol<jats:sup>\u22121<\/jats:sup>. Furthermore, the errors are random, indicating that there are likely no systematic errors in either the experimental or theoretical PA's. Also, this level of theory is used to calibrate less sophisticated theoretical models which are suitable for larger molecules; the MP4\/6\u2010311 ++ G(2<jats:italic>d<\/jats:italic>, 2<jats:italic>p<\/jats:italic>) and MP2\/6\u2010311 ++ G(<jats:italic>d, p<\/jats:italic>) theoretical models should be particularly useful. A procedure for predicting the vibrational frequencies for anions is proposed and applied to CH<jats:sub>3<\/jats:sub><jats:sup>\u2212<\/jats:sup>, NH<jats:sub>2<\/jats:sub><jats:sup>\u2212<\/jats:sup>, OH<jats:sup>\u2212<\/jats:sup>, and CN<jats:sup>\u2212<\/jats:sup>.<\/jats:p>","DOI":"10.1002\/jcc.540070309","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T00:24:40Z","timestamp":1104625480000},"page":"321-333","source":"Crossref","is-referenced-by-count":79,"title":["<i>Ab initio<\/i> determination of the proton affinities of small neutral and anionic molecules"],"prefix":"10.1002","volume":"7","author":[{"given":"D. J.","family":"Defrees","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"A. 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