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


Database: Description: Geometries: Reference(s):
CE345
MGAE109/11 Main Group Atomization Energies QCISD/MG3 1,2
SRMBE13 Single-Reference Metal Bond Energies experiment 3
MRBE10 Multi-Reference Bond Energies QCISD/MG3 and experiment 3
IsoL6/11 Isomerization Energies of Large Molecules B97-D/TZVP 4
IP21 Ionization Potentials QCISD/MG3 and experiment 1,5-9
EA13/03 Electron Affinities QCISD/MG3 1,5-7
PA8/06 Proton Affinities MP2/6-31G(2df,p) 10
ABDE12 Alkyl Bond Dissociation Energies B3LYP/6-31G(d) 1,11-13
HC7/11 Hydrocarbon Chemistry MP2/6-311+G(d,p) 13
πTC13 ThermoChemistry of π Systems MP2/6-31+G(d,p) 5,10,11
HTBH38/08 Hydrogen Transfers Barrier Heights QCISD/MG3 1,14-16
NHTBH38/08 Non-Hydrogen Transfers Barrier Heights QCISD/MG3 1,14-16
NCCE31/05 Noncovalent Complexation Energies MC-QCISD/3 6,17
DC9/12 Difficult Cases MP2/6-311+G(d,p) 18
AE17 Atomic Energies - 19,20
PE39
SSCE8 Solid-State Cohesive Energies optimized 21,22
SBG31 Semiconductor Band Gaps optimized 23
CS20
MGHBL9 Main Group Hydrogenic Bond Lengths optimized 22
MGNHBL11 Main Group Non-Hydrogenic Bond Lengths     optimized 18,22
PS47
MGLC4 Main Group Lattice Constants optimized 22
ILC5 Ionic Lattice Constants optimized 22
TMLC4 Transition Metal Lattice Constants optimized 22
SLC34 Semiconductor Lattice Constants optimized 23
SUBSETS
Secondary subsets: AE6/11, SB1AE97, IP13/03, IPM8, ABDE4/05, ABDEL8, πIE3/06, PA-CP5/06, PA-SB5/06,
HATBH24/08, NSBH16/08, UAB10/08, HB6/04, CT7/04, DI6/04, EDCE19, WI7/05, PPS5/05
Analytical subsets: MBE18, TMBE15, DBH24/08, DG6, SSLC18

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.


Last update to the website 07/29/2013.
For suggestions or corrections contact the webmaster here.
Visits: web counter