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Double-Hybrid Functionals for Thermochemical Kinetics

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Department of Organic Chemistry, Weizmann Institute of Science, IL-76100 Rehovot, Israel
Department of Chemistry, Northwestern University, 2145 Sheridan Road, Evanston, Illinois 60208-3113
Cite this: J. Phys. Chem. A 2008, 112, 1, 3–8
Publication Date (Web):December 15, 2007
https://doi.org/10.1021/jp710179r
Copyright © 2008 American Chemical Society
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Abstract

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We propose two new double-hybrid functionals, denoted B2K-PLYP and mPW2K-PLYP, which yield thermochemical performance comparable to existing double-hybrid functionals but offer superior performance for barrier heights of various kinds. We show that the new functionals yield excellent performance for all of the following:  (a) main-group thermochemistry; (b) main-group thermochemical kinetics; (c) late transition metal reactions. In addition, B2K-PLYP performs well for weak interactions.

*

 On sabbatical from:  Department of Organic Chemistry, Weizmann Institute of Science, IL-76100 Reovot, Israel. Electronic address:  [email protected] weizmann.ac.il.

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  88. Amir Karton, Nitai Sylvetsky, Jan M. L. Martin. W4-17: A diverse and high-confidence dataset of atomization energies for benchmarking high-level electronic structure methods. Journal of Computational Chemistry 2017, 38 (24) , 2063-2075. https://doi.org/10.1002/jcc.24854
  89. Berthelot Saïd Duvalier Ramlina Vamhindi, Amir Karton. Can DFT and ab initio methods adequately describe binding energies in strongly interacting C6X6⋯C2X π–π complexes?. Chemical Physics 2017, 493 , 12-19. https://doi.org/10.1016/j.chemphys.2017.05.020
  90. Amir Karton. How reliable is DFT in predicting relative energies of polycyclic aromatic hydrocarbon isomers? comparison of functionals from different rungs of jacob's ladder. Journal of Computational Chemistry 2017, 38 (6) , 370-382. https://doi.org/10.1002/jcc.24669
  91. Laura Kaliyeva, Shingis Zhumagali, Nuriya Akhmetova, Amir Karton, Robert J. O'Reilly. Stability of the chlorinated derivatives of the DNA/RNA nucleobases, purine and pyrimidine toward radical formation via homolytic CCl bond dissociation. International Journal of Quantum Chemistry 2017, 117 (4) , e25319. https://doi.org/10.1002/qua.25319
  92. Lars Goerigk, Rahul Sharma. The INV24 test set: how well do quantum-chemical methods describe inversion and racemization barriers?. Canadian Journal of Chemistry 2016, 94 (12) , 1133-1143. https://doi.org/10.1139/cjc-2016-0290
  93. Nuriya Akhmetova, Laura Kaliyeva, Robert J. O'Reilly. Assessment of quantum chemical methods for the calculation of homolytic N–F bond dissociation energies. Chemical Data Collections 2016, 5-6 , 28-35. https://doi.org/10.1016/j.cdc.2016.10.003
  94. Haoyu S. Yu, Shaohong L. Li, Donald G. Truhlar. Perspective: Kohn-Sham density functional theory descending a staircase. The Journal of Chemical Physics 2016, 145 (13) , 130901. https://doi.org/10.1063/1.4963168
  95. Feng Yu, Ling-Xiao Fu. Comparison of one-parameter and linearly scaled one-parameter double-hybrid density functionals for noncovalent interactions. International Journal of Quantum Chemistry 2016, 116 (15) , 1166-1172. https://doi.org/10.1002/qua.25151
  96. Mojtaba Alipour, Parisa Fallahzadeh. Order of stabilities in water nanoclusters: Insight from some recent double-hybrid functionals. International Journal of Quantum Chemistry 2016, 116 (15) , 1173-1178. https://doi.org/10.1002/qua.25153
  97. Éric Brémond, Marika Savarese, Juan C. Sancho-García, Ángel J. Pérez-Jiménez, Carlo Adamo. Quadratic integrand double-hybrid made spin-component-scaled. The Journal of Chemical Physics 2016, 144 (12) , 124104. https://doi.org/10.1063/1.4944465
  98. Mojtaba Alipour. On the performance of time-dependent double-hybrid density functionals for description of absorption and emission spectra of heteroaromatic compounds. Theoretical Chemistry Accounts 2016, 135 (3) https://doi.org/10.1007/s00214-016-1838-4
  99. Yin-Yin Sun, Jin-Feng Li, Miao-Miao Li, Fu-Qiang Zhou, Jian-Li Li, Bing Yin. Could the description on polynuclear superhalogens by DFT be comparable with high-level ab initio results? A comparison between DFT and CCSD(T). The Journal of Chemical Physics 2016, 144 (5) , 054303. https://doi.org/10.1063/1.4941056
  100. Robert J. O'Reilly, Amir Karton. A dataset of highly accurate homolytic NBr bond dissociation energies obtained by Means of W2 theory. International Journal of Quantum Chemistry 2016, 116 (1) , 52-60. https://doi.org/10.1002/qua.25024
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