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Performance assessment of density-functional methods for study of charge-transfer complexes

✍ Scribed by Meng-Sheng Liao; Yun Lu; Steve Scheiner

Publisher
John Wiley and Sons
Year
2003
Tongue
English
Weight
290 KB
Volume
24
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

Various density functionals are applied to a number of weakly bound intermolecular π–π charge‐transfer (CT) complexes. Most functionals, including the recently developed __m__PWPW91 and __m__PW1PW91, grossly underestimate experimental excitation energies; good agreement is obtained only with the half‐and‐half hybrid BH&HLYP functional. PW91PW91 provides the best agreement with intermolecular distances measured in crystal, while the BH&HLYP values are about 0.1 Å too long. Various hybrid functionals with nonlocal exchange correction provide binding energies that compare favorably with the experimental heats of formation measured in solution. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 623–631, 2003

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