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A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions

Zhao, Yan, Truhlar, Donald G.·2006·The Journal of Chemical Physics
DOI 10.1063/1.2370993
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Abstract

We present a new local density functional, called M06-L, for main-group and transition element thermochemistry, thermochemical kinetics, and noncovalent interactions. The functional is designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density gradient, and spin kinetic energy density, and it is parametrized to satisfy the uniform-electron-gas limit and to have good performance for both main-group chemistry and transition metal chemistry. The M06-L functional and 14 other functionals have been comparatively assessed against 22 energetic databases. Among the tested functionals, which include the popular B3LYP, BLYP, and BP86 functionals as well as our previous M05 functional, the M06-L functional gives the best overall performance for a combination of main-group thermochemistry, thermochemical kinetics, and organometallic, inorganometallic, biological, and noncovalent interactions. It also does very well for predicting geometries and vibrational frequencies. Because of the computational advantages of local functionals, the present functional should be very useful for many applications in chemistry, especially for simulations on moderate-sized and large systems and when long time scales must be addressed.

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Metadata

Authors
Zhao, Y., & Truhlar, D. G.
Venue
The Journal of Chemical Physics
Publisher
AIP Publishing
Published
2006-11-15
Volume
125
Issue
19
Pages
194101-194101
ISSN
  • 0021-9606 (ISSN-L)
  • 1089-7690
DOI
10.1063/1.2370993
OpenAlex
W2150195378
Cited by
5,154
References
6
FWCI
27.92
Type
journal article
Language
en
Open access
closed

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Zhao, Y., & Truhlar, D. G. (2006). A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions. The Journal of Chemical Physics. https://doi.org/10.1063/1.2370993

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