Non-covalent interaction energies of the S22 set and the correlation consistent Composite Approach (ccCA)

被引:0
|
作者
Tekarly, Sammer
Wilson, Angela K.
机构
[1] Univ N Texas, Dept Chem, Denton, TX 76203 USA
[2] Univ N Texas, Ctr Adv Sci Comp & Modeling CASCaM, Denton, TX 76203 USA
关键词
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
225-COMP
引用
收藏
页数:1
相关论文
共 50 条
  • [31] Accurate Prediction of Noncovalent Interaction Energies with the Effective Fragment Potential Method: Comparison of Energy Components to Symmetry-Adapted Perturbation Theory for the S22 Test Set
    Flick, Joanna C.
    Kosenkov, Dmytro
    Hohenstein, Edward G.
    Sherrill, C. David
    Slipchenko, Lyudmila V.
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2012, 8 (08) : 2835 - 2843
  • [32] Accurate prediction of thermochemical properties of transition-metal containing molecules via the pseudopotential-based correlation consistent Composite Approach (ccCA)
    Majkut, Marie
    DeYonker, Nathan
    Wilson, Angela K.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2010, 239
  • [33] How streptavidin's utility in bionanotechnology was increased: pushing the limits of a non-covalent interaction
    Chivers, Claire Elizabeth
    Lowe, Edward
    Howarth, Mark
    FASEB JOURNAL, 2011, 25
  • [34] The possibility of iron chelation therapy in the presence of different HPOs; a molecular approach to the non-covalent interactions and binding energies
    Kaviani, Sadegh
    Izadyar, Mohammad
    JOURNAL OF MOLECULAR STRUCTURE, 2018, 1166 : 448 - 455
  • [35] Computational s-block thermochemistry with the correlation consistent composite approach
    DeYonker, Nathan J.
    Ho, Dustin S.
    Wilson, Angela K.
    Cundari, Thomas R.
    JOURNAL OF PHYSICAL CHEMISTRY A, 2007, 111 (42): : 10776 - 10780
  • [36] Scaled MP3 Non-Covalent Interaction Energies Agree Closely with Accurate CCSD(T) Benchmark Data
    Pitonak, Michal
    Neogrady, Pavel
    Cerny, Jiri
    Grimme, Stefan
    Hobza, Pavel
    CHEMPHYSCHEM, 2009, 10 (01) : 282 - 289
  • [37] Basis set convergence of the coupled-cluster correction, δMP2CCSD(T): Best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases
    Marshall, Michael S.
    Burns, Lori A.
    Sherrill, C. David
    JOURNAL OF CHEMICAL PHYSICS, 2011, 135 (19):
  • [38] Pseudopotential-Based Correlation Consistent Composite Approach (rp-ccCA) for First- and Second-Row Transition Metal Thermochemistry
    Manivasagam, Sivabalan
    Laury, Marie L.
    Wilson, Angela K.
    JOURNAL OF PHYSICAL CHEMISTRY A, 2015, 119 (26): : 6867 - 6874
  • [39] The correlation-consistent composite approach: Application to the G3/99 test set
    DeYonker, Nathan J.
    Grimes, Tom
    Yockel, Scott
    Dinescu, Adriana
    Mintz, Benjamin
    Cundari, Thomas R.
    Wilson, Angela K.
    JOURNAL OF CHEMICAL PHYSICS, 2006, 125 (10):
  • [40] Assessment of Computational Methods for Calculating Accurate Non-covalent Interaction Energies in 1,2,3,5-Dithiadiazolyl Radicals
    Nikoo, Sahar
    Rawson, Jeremy M.
    CRYSTAL GROWTH & DESIGN, 2021, 21 (09) : 4878 - 4891