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The computational results are compared to those using MNDO, which has been shown to have some serious deficiencies in compounds involving carbon\u2013lithium bonds, and to PM3 results, which offer some improvement over MNDO for many organolithium compounds. Most of the density functional calculations with a large basis set are in good agreement with available <jats:italic>ab initio<\/jats:italic> and experimental data. Calculated carbon\u2013lithium bond lengths were slightly shorter than those calculated by other <jats:italic>ab initio<\/jats:italic> methods and were substantially longer than those calculated by MNDO, which is known to underestimate carbon\u2013lithium bond lengths severely. Dimerization energies of methyllithium, calculated by DMol, were also in good agreement with those of other <jats:italic>ab initio<\/jats:italic> calculations. Lithium\u2013nitrogen bonds in lithium amides were calculated to be slightly shorter by DMol than by MNDO, although the two methods were in qualitative agreement for this type of compound. \u00a9 1995 by John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540160903","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T01:10:01Z","timestamp":1104628201000},"page":"1067-1080","source":"Crossref","is-referenced-by-count":59,"title":["A density functional treatment of organolithium compounds: Comparison to <i>ab initio<\/i>, semiempirical, and experimental results"],"prefix":"10.1002","volume":"16","author":[{"given":"Lawrence M.","family":"Pratt","sequence":"first","affiliation":[]},{"given":"Ishrat M.","family":"Khan","sequence":"additional","affiliation":[]}],"member":"311","published-online":{"date-parts":[[2004,9,7]]},"reference":[{"key":"e_1_2_1_2_2","volume-title":"Gaussian 92","author":"Frisch M. 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