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 -
doi: 10.1021/ct100119e
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 -doi: 10.1063/1.2838987
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 -doi: 10.1021/ar700111a
ER -