__  __ ___ _   _ _   _ _____ ____   ___ _____  _    
 |  \/  |_ _| \ | | \ | | ____/ ___| / _ \_   _|/ \   
 | |\/| || ||  \| |  \| |  _| \___ \| | | || | / _ \  
 | |  | || || |\  | |\  | |___ ___) | |_| || |/ ___ \ 
 |_|  |_|___|_| \_|_| \_|_____|____/ \___/ |_/_/   \_\
       __| | __ _| |_ __ _| |__   __ _ ___  ___  ___      
      / _` |/ _` | __/ _` | '_ \ / _` / __|/ _ \/ __|     
     | (_| | (_| | || (_| | |_) | (_| \__ \  __/\__ \     
      \__,_|\__,_|\__\__,_|_.__/ \__,_|___/\___||___/     
    
        2.0
                                                      

Minnesota Database 2.0 is the database used in "The Quest for a Universal Density Functional: The Accuracy of Density Functionals Across a Broad Spectrum of Databases in Chemistry and Physics," R. Peverati and D. G. Truhlar, Philosophical Transactions of the Royal Society A 372, 20120476/1-51 (2014). dx.doi.org/10.1098/rsta.2012.0476

The Minnesota databases are composed of 451 data combined into four comprehensive sets representing energetic and structural properties for chemistry and physics. The main sets are: CE345 (chemistry energetic database with 345 data); PE39 (physics energetic database with 39 data); CS20 (chemistry structural database with 20 data); PS47 (physics structural database with 47 data).

Each set is composed of different databases, as summarized in the table below. A further subdivision into subset is also presented; subsets are either secondary (with data from one database), or analytical (with data from more than one database, but not simply the union of two or more databases).
Each database or subset is dubbed with an acronym representing the particular property considered (e.g., MGAE for main group atomization energies), followed by the number of data in the database (e.g., 109 data), and eventually—if there has been more than one version—by the last two digits of the year of latest revision of the database (e.g. 11 for 2011); if the year is not specified, it means that the database is at its first generation, and no revision of its data has ever been made (therefore its year is that of the corresponding reference).


When using data obtained from this website, please cite at least the most recent paper of the corresponding database or databases, and/or our comprehensive article:
Peverati, R.; Truhlar, D. G. Phil. Trans. Royal Soc. A 2012, Submitted.
The submitted version of this article is available as a pre-print online following the link below, and can be cited using the arXiv citation format:
Peverati, R.; Truhlar, D. G. arXiv:1212.0944 [physics.chem-ph]


The reference data are available online in the page of each database, and are included in the whole tar file as MS Excel worksheet (.xlsx) and comma-separated-values file (.csv).
The input files are provided in Gaussian 09 input format (.g09); geometries for the molecules in CE345 are also available in xyz format (.xyz) for easy use and conversion among chemical programs (e.g. see the Open Babel project for a powerful conversion tool).

The full references for each database are presented below, together with the level of theory at which the geometries are obtained. The databases can be downloaded following the links in the table, and are also available altogether in a comprehensive tar file from the link below:

>> MN databases <<

References:

(1) Zhao, Y.; Schultz, N. E.; Truhlar, D. G. J. Chem. Theory Comput. 2005, 2, 364-382.
(2) Peverati, R.; Truhlar, D. G. J. Chem. Phys. 2011, 135, 191102.
(3) Peverati, R.; Truhlar, D. G. J. Phys. Chem. Lett. 2012, 3, 117-124.
(4) Luo, S.; Zhao, Y.; Truhlar, D. G. Phys. Chem. Chem. Phys. 2011, 13, 13683-13689.
(5) Zhao, Y.; Schultz, N. E.; Truhlar, D. G. J. Chem. Phys. 2005, 123, 161103.
(6) Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2005, 109, 5656-5667.
(7) Lynch, B. J.; Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2003, 107, 1384-1388.
(8) Peverati, R.; Truhlar, D. G. Phys. Chem. Chem. Phys. 2012, 14, 13171-13174.
(9) Li, R.; Peverati, R.; Isegawa, M.; Truhlar, D. G. J. Phys. Chem. A 2012, 117, 169-173.
(10) Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2006, 110, 10478-10486.
(11) Zhao, Y.; Truhlar, D. G. J. Chem. Phys. 2006, 125, 194101.
(12) Izgorodina, E. I.; Coote, M. L.; Radom, L. J. Phys. Chem. A 2005, 109, 7558-7566.
(13) Peverati, R.; Zhao, Y.; Truhlar, D. G. J. Phys. Chem. Lett. 2011, 2, 1991-1997.
(14) Zhao, Y.; Lynch, B. J.; Truhlar, D. G. Phys. Chem. Chem. Phys. 2005, 7, 43-52.
(15) Zhao, Y.; Gonzalez-Garcia, N.; Truhlar, D. G. J. Phys. Chem. A 2005, 109, 2012-2018.
(16) Zheng, J.; Zhao, Y.; Truhlar, D. G. J. Chem. Theory Comput. 2009, 5, 808-821.
(17) Zhao, Y.; Truhlar, D. G. J. Chem. Theory Comput. 2005, 1, 415-432.
(18) Peverati, R.; Truhlar, D. G. J. Chem. Theory Comput. 2012, 8, 2310-2319.
(19) Zhao, Y.; Truhlar, D. G. Theor. Chem. Acc. 2008, 120, 215-241.
(20) Chakravorty, S.; Gwaltney, S.; Davidson, E. R.; Parpia, F.; Fischer, C. Phys. Rev. A 1993, 47, 3649-3670.
(21) Staroverov, V. N.; Scuseria, G. E.; Tao, J.; Perdew, J. P. Phys. Rev. B 2004, 69, 075102.
(22) Zhao, Y.; Truhlar, D. G. J. Chem. Phys. 2008, 128, 184109.
(23) Peverati, R.; Truhlar, D. G. J. Chem. Phys. 2012, 136, 134704.