Assessment of New Meta and Hybrid Meta Density Functionals for Predicting the Geometry and Binding Energy of a Challenging System: The Dimer of H2S and Benzene

Hannah R. Leverentz; Donald G. Truhlar

doi:10.1021/jp8018364

journal article Jun 10, 2008

Assessment of New Meta and Hybrid Meta Density Functionals for Predicting the Geometry and Binding Energy of a Challenging System: The Dimer of H2S and Benzene

Hannah R. Leverentz Donald G. Truhlar

The Journal of Physical Chemistry A Vol. 112 No. 26 pp. 6009-6016 · American Chemical Society (ACS)

View at Publisher Save 10.1021/jp8018364

Topics

No keywords indexed for this article. Browse by subject →

References

41

[1]

Rappé A. K. J. Phys. Chem. A (2000) 10.1021/jp0008997

[2]

Zhao Y. J. Chem. Theory Comput. (2007) 10.1021/ct6002719

[3]

A fifth-order perturbation comparison of electron correlation theories

Krishnan Raghavachari, Gary W. Trucks, John A. Pople et al.

Chemical Physics Letters 1989 10.1016/s0009-2614(89)87395-6

[4]

Note on an Approximation Treatment for Many-Electron Systems

Chr. Møller, M. S. Plesset

Physical Review 1934 10.1103/physrev.46.618

[5]

Krishnan R. J. Chem. Phys. (1980) 10.1063/1.439657

[6]

Cramer C. J. (2004)

[7]

Zhao Y. J. Phys. Chem. B (2005) 10.1021/jp0534434

[8]

Zhao Y. J. Phys. Chem. A (2006) 10.1021/jp060231d

[9]

Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions

Yan Zhao, Nathan E. Schultz, Donald G. Truhlar

Journal of Chemical Theory and Computation 2006 10.1021/ct0502763

[10]

Mignon P. Chem. Phys. Lett. (2005) 10.1016/j.cplett.2004.11.016

[11]

Turki N. THEOCHEM (2002) 10.1016/s0166-1280(01)00671-6

[12]

Korth H. G. J. Phys. Chem. A (2002) 10.1021/jp025713d

[13]

Klein R. A. J. Comput. Chem. (2003) 10.1002/jcc.10256

[14]

Ireta J. J. Phys. Chem. (2004) 10.1021/jp0377073

[15]

Zhao Y. Theor. Chem. Acc.

[16]

Wang Y. Chem. Phys. Lett. (2007) 10.1016/j.cplett.2007.05.026

[17]

Zhao Y. J. Phys. Chem. A (2004) 10.1021/jp048147q

[18]

Perutz M. F. Philos. Trans. Phys. Sci. Eng. (1993)

[19]

Myers J. K. Biophys. J. (1996) 10.1016/s0006-3495(96)79401-8

[20]

Tauer T. P. J. Phys. Chem. A (2005) 10.1021/jp046778e

[21]

Ringer A. L. Protein Sci. (2007) 10.1110/ps.073002307

[22]

Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon

David E. Woon, Thom H. Dunning

The Journal of Chemical Physics 1993 10.1063/1.464303

[23]

Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions

Rick A. Kendall, Thom H. Dunning, Robert J. Harrison

The Journal of Chemical Physics 1995 10.1063/1.462569

[24]

Hehre W. J. (1986)

[25]

Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions

Yan Zhao, Donald G. Truhlar

The Journal of Physical Chemistry A 2005 10.1021/jp050536c

[26]

Zhao Y. J. Phys. Chem. A (2006) 10.1021/jp066479k

[27]

Zhao Y. J. Chem. Phys. (2006) 10.1063/1.2370993

[28]

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

P. J. Stephens, F. J. Devlin, C. F. Chabalowski et al.

The Journal of Physical Chemistry 1994 10.1021/j100096a001

[29]

Zhao Y. J. Phys. Chem. A (2005) 10.1021/jp052571p

[30]

Zhao Y. Phys. Chem. Chem. Phys. (2005) 10.1039/b507036h

[31]

Zhao Y. J. Chem. Phys. (2005) 10.1063/1.2126975

[32]

Zhao Y. J. Chem. Theory Comput. (2006) 10.1021/ct060044j

[33]

Zhao Y. J. Phys. Chem. C

[34]

Curtiss L. A. J. Chem. Phys. (1999) 10.1063/1.478385

[35]

Frisch M. J. (2003)

[36]

Zhao Y. (2007)

[37]

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

S.F. Boys, F. Bernardi

Molecular Physics 1970 10.1080/00268977000101561

[38]

Arunan E. J. Chem. Phys. (2002) 10.1063/1.1518999

[39]

Dobrowolski J. J. Mol. Struct. (1993) 10.1016/0022-2860(93)80036-u

[40]

The Equilibrium Structure of Benzene

Jürgen Gauss, John F. Stanton

The Journal of Physical Chemistry A 2000 10.1021/jp994408y

[41]

Edwards T. H. J. Chem. Phys. (1967) 10.1063/1.1841014

Metrics

33

Citations

41

References

Details

Published: Jun 10, 2008
Vol/Issue: 112(26)
Pages: 6009-6016

Authors

H

Hannah R. Leverentz

Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431

D

Donald G. Truhlar

Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431

Cite This Article

Hannah R. Leverentz, Donald G. Truhlar (2008). Assessment of New Meta and Hybrid Meta Density Functionals for Predicting the Geometry and Binding Energy of a Challenging System: The Dimer of H2S and Benzene. The Journal of Physical Chemistry A, 112(26), 6009-6016. https://doi.org/10.1021/jp8018364

Assessment of New Meta and Hybrid Meta Density Functionals for Predicting the Geometry and Binding Energy of a Challenging System: The Dimer of H2S and Benzene

You May Also Like