Š 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).
Š 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).
Š Noncovalent interactions
Š Solvation databases
Š Frequency scaling factors
Š 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:
“The 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,” 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:
“How Well Can New-Generation Density Functionals Describe the Energetics of Bond Dissociation Reactions Producing Radicals?” 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
“Construction of a Generalized Gradient Approximation by Restoring the Density-Gradient Expansion and Enforcing a Tight Lieb-Oxford Bound,” 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
“Calculation of Semiconductor Band Gaps with the M06-L Density Functional,” Y. Zhao and D. G. Truhlar, Journal of Chemical Physics 130 074103/1-3 (2009). dx.doi.org/10.1063/1.3076922.