á
BH6 database
The
coordinates of the structures for the BH6 barrier height database can be
obtained from the supporting information of the paper "Representative
Benchmark Suites for Barrier Heights of Diverse Reaction Types and Assessment
of Electronic Structure Methods for Thermochemical
Kinetics," J. Zheng, Y. Zhao, and D. G. Truhlar,
Journal of Chemical Theory and Computation 3, 569-582 (2007).
á
DBH24 database
The
coordinates of the structures for the DBH24 diverse barrier heights database DBH24
can be obtained from the same paper as mentioned above in conjunction with BH6.
The
most recent version of the DBH24 database is "The DBH24/08 Database and
Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction
Barrier Heights," J. Zheng, Y. Zhao, and D. G. Truhlar,
Journal of Chemical Theory and Computation 5, 808-821 (2009).
á
Noncovalent interactions
http://comp.chem.umn.edu/database_noncov/noncovalent.htm
á
Solvation databases
http://comp.chem.umn.edu/solvation/mnsddb.pdf
http://comp.chem.umn.edu/solvation/mnsddb.pdf
á
Frequency scaling
factors
http://comp.chem.umn.edu/truhlar/freq_scale.htm
á
Other databases
Many
other databases of energetic quantities, molecular geometries, lattice
constants, and so forth, have been created, primarily for testing density
functional theory. An index to most of these databases is given in:
ÒThe
M06 Suite of Density Functionals for Main Group Thermochemistry, Thermochemical
Kinetics, Noncovalent Interactions, Excited States,
and Transition Elements: Two New Functionals and
Systematic Testing of Four M06-Class Functionals and
12 Other Functionals,Ó Y. Zhao and D. G. Truhlar, Theoretical Chemistry Accounts 120, 215-241 (2008)
(Contribution to the Mark S. Gordon 65th Birthday Festschrift Issue). Erratum:
119, 525 (2008).
Some
more recent databases are given in:
ÒHow
Well Can New-Generation Density Functionals Describe
the Energetics of Bond Dissociation Reactions
Producing Radicals?Ó Y. Zhao and D. G. Truhlar,
Journal of Physical Chemistry A 112, 1095-1099 (2008). dx.doi.org/10.1021/jp7109127
"Performance
of the M06 Family of Exchange-Correlation Functionals
for Predicting Magnetic Coupling in Organic and Inorganic Molecules," R.
Valero, R. Costa, I. de P.R. Moreira, D. G. Truhlar, and F. Illas, Journal of
Chemical Physics 128, 114103/1-8 (2008). dx.doi.org/10.10.1063/1.2838987
ÒConstruction
of a Generalized Gradient Approximation by Restoring the Density-Gradient
Expansion and Enforcing a Tight Lieb-Oxford Bound,Ó
Y. Zhao and D. G. Truhlar, Journal of Chemical
Physics 128, 184109/1-8 (2008). dx.doi.org/10.1063/1.2912068
"Improved Description of Nuclear Magnetic
Resonance Chemical Shielding Constants Using the M06-L Meta-Generalized
Gradient Density Functional," Y. Zhao and D. G. Truhlar,
Journal of Physical Chemistry A 112, 6794-6799 (2008). dx.doi.org/10.1021/jp804583d
ÒCalculation of Semiconductor Band Gaps with
the M06-L Density Functional,Ó Y. Zhao and D. G. Truhlar,
Journal of Chemical Physics 130 074103/1-3 (2009). dx.doi.org/10.1063/1.3076922.