TY  - JOUR
TI  - 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
AU  - Zhao, Yan
AU  - Truhlar, Donald G.
T2  - Theoretical Chemistry Accounts
AB  - We present two new hybrid meta exchange- correlation functionals, called M06 and M06-2X. The M06 functional is parametrized including both transition metals and nonmetals, whereas the M06-2X functional is a high-nonlocality functional with double the amount of nonlocal exchange (2X), and it is parametrized only for nonmetals.The functionals, along with the previously published M06-L local functional and the M06-HF full-Hartree–Fock functionals, constitute the M06 suite of complementary functionals. We assess these four functionals by comparing their performance to that of 12 other functionals and Hartree–Fock theory for 403 energetic data in 29 diverse databases, including ten databases for thermochemistry, four databases for kinetics, eight databases for noncovalent interactions, three databases for transition metal bonding, one database for metal atom excitation energies, and three databases for molecular excitation energies. We also illustrate the performance of these 17 methods for three databases containing 40 bond lengths and for databases containing 38 vibrational frequencies and 15 vibrational zero point energies. We recommend the M06-2X functional for applications involving main-group thermochemistry, kinetics, noncovalent interactions, and electronic excitation energies to valence and Rydberg states. We recommend the M06 functional for application in organometallic and inorganometallic chemistry and for noncovalent interactions.
DA  - 2008/05/01/
PY  - 2008
DO  - 10.1007/s00214-007-0310-x
VL  - 120
IS  - 1
SP  - 215
EP  - 241
J2  - Theoretical Chemistry Accounts
SN  - 1432-2234
UR  - https://doi.org/10.1007/s00214-007-0310-x
ER  - 

TY  - JOUR
TI  - On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies
AU  - Jacquemin, Denis
AU  - Perpète, Eric A.
AU  - Ciofini, Ilaria
AU  - Adamo, Carlo
AU  - Valero, Rosendo
AU  - Zhao, Yan
AU  - Truhlar, Donald G.
T2  - Journal of Chemical Theory and Computation
DA  - 2010/07/13/
PY  - 2010
DO  - 10.1021/ct100119e
VL  - 6
IS  - 7
SP  - 2071
EP  - 2085
J2  - J. Chem. Theory Comput.
SN  - 1549-9618
UR  - https://doi.org/10.1021/ct100119e
N1  - <p>doi: 10.1021/ct100119e</p>
ER  - 

TY  - JOUR
TI  - Performance of the M06 family of exchange-correlation functionals for predicting magnetic coupling in organic and inorganic molecules
AU  - Valero, Rosendo
AU  - Costa, Ramon
AU  - de P. R. Moreira, Ibério
AU  - Truhlar, Donald G.
AU  - Illas, Francesc
T2  - The Journal of Chemical Physics
DA  - 2008/03/21/
PY  - 2008
DO  - 10.1063/1.2838987
VL  - 128
IS  - 11
SP  - 114103
J2  - J. Chem. Phys.
SN  - 0021-9606
UR  - https://doi.org/10.1063/1.2838987
Y2  - 2023/01/07/
N1  - <p>doi: 10.1063/1.2838987</p>
ER  - 

TY  - JOUR
TI  - Density Functionals with Broad Applicability in Chemistry
AU  - Zhao, Yan
AU  - Truhlar, Donald G.
T2  - Accounts of Chemical Research
DA  - 2008/02/01/
PY  - 2008
DO  - 10.1021/ar700111a
VL  - 41
IS  - 2
SP  - 157
EP  - 167
J2  - Acc. Chem. Res.
SN  - 0001-4842
UR  - https://doi.org/10.1021/ar700111a
N1  - <p>doi: 10.1021/ar700111a</p>
ER  -