乐胖代购免代理版

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Most functionals, including the recently developed m<\/jats:italic>PWPW91 and m<\/jats:italic>PW1PW91, grossly underestimate experimental excitation energies; good agreement is obtained only with the half\u2010and\u2010half hybrid BH&HLYP functional. PW91PW91 provides the best agreement with intermolecular distances measured in crystal, while the BH&HLYP values are about 0.1 \u00c5 too long. Various hybrid functionals with nonlocal exchange correction provide binding energies that compare favorably with the experimental heats of formation measured in solution. \u00a9 2003 Wiley Periodicals, Inc. J Comput Chem 24: 623\u2013631, 2003<\/jats:p>","DOI":"10.1002\/jcc.10226","type":"journal-article","created":{"date-parts":[[2003,3,18]],"date-time":"2003-03-18T22:53:15Z","timestamp":1048027995000},"page":"623-631","source":"Crossref","is-referenced-by-count":81,"title":["Performance assessment of density\u2010functional methods for study of charge\u2010transfer complexes"],"prefix":"10.1002","volume":"24","author":[{"given":"Meng\u2010Sheng","family":"Liao","sequence":"first","affiliation":[]},{"given":"Yun","family":"Lu","sequence":"additional","affiliation":[]},{"given":"Steve","family":"Scheiner","sequence":"additional","affiliation":[]}],"member":"311","published-online":{"date-parts":[[2003,3,4]]},"reference":[{"key":"e_1_2_6_2_2","volume-title":"Molecular Complexes\u2014A Lecture and Reprint Volume","author":"Mulliken R. 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