TY - JOUR TI - Revised M06 density functional for main-group and transition-metal chemistry AU - Wang, Ying AU - Verma, Pragya AU - Jin, Xinsheng AU - Truhlar, Donald G. AU - He, Xiao T2 - Proceedings of the National Academy of Sciences AB - We present a hybrid metageneralized-gradient-approximation functional, revM06, which is based on adding Hartree?Fock exchange to the revM06-L functional form. Compared with the original M06 suite of density functionals, the resulting revM06 functional has significantly improved across-the-board accuracy for both main-group and transition-metal chemistry. The revM06 functional improves on the M06-2X functional for main-group and transition-metal bond energies, atomic excitation energies, isomerization energies of large molecules, molecular structures, and both weakly and strongly correlated atomic and molecular data, and it shows a clear improvement over M06 and M06-2X for noncovalent interactions, including smoother potential curves for rare-gas dimers. The revM06 functional also predicts more accurate results than M06 and M06-2X for most of the outside-the-training-set test sets examined in this study. Therefore, the revM06 functional is well-suited for a broad range of chemical applications for both main-group and transition-metal elements. DA - 2018/10/09/ PY - 2018 DO - 10.1073/pnas.1810421115 VL - 115 IS - 41 SP - 10257 EP - 10262 J2 - Proceedings of the National Academy of Sciences UR - https://doi.org/10.1073/pnas.1810421115 Y2 - 2023/01/07/ N1 -

doi: 10.1073/pnas.1810421115

ER -