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
来源：
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2012年 / 243卷
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
  • [41] Accurate non-covalent interactions with basis-set corrections from interference-corrected perturbation theory: comparison with the S22B database
    Vogiatzis, Konstantinos D.
    Klopper, Wim
    MOLECULAR PHYSICS, 2013, 111 (14-15) : 2299 - 2305
  • [42] Pseudopotential-based composite method: The relativistic pseudopotential correlation consistent composite approach (rp-ccCA) for molecules containing second row transition metals (Y-Cd)
    Laury, Marie L.
    DeYonker, Nathan J.
    Jiang, Wanyi
    Wilson, Angela K.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2011, 242
  • [43] Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set
    Grafova, Lucie
    Pitonak, Michal
    Rezac, Jan
    Hobza, Pavel
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2010, 6 (08) : 2365 - 2376
  • [44] 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 (vol 8, pg 2835, 2012)
    Flick, Joanna C.
    Kosenkov, Dmytro
    Hohenstein, Edward G.
    Sherrill, C. David
    Slipchenko, Lyudmila V.
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2014, 10 (10) : 4759 - 4760
  • [45] Super-correlation consistent composite approach (s-ccCA) for the late 3d and 4d transition metals: Impact of higher-order excitations on thermochemical prediction
    Welch, Bradley K.
    Wilson, Angela K.
    CHEMICAL PHYSICS LETTERS, 2024, 849
  • [46] The S66 Non-Covalent Interactions Benchmark Reconsidered Using Explicitly Correlated Methods Near the Basis Set Limit
    Kesharwani, Manoj K.
    Karton, Amir
    Sylvetsky, Nitai
    Martin, Jan M. L.
    AUSTRALIAN JOURNAL OF CHEMISTRY, 2018, 71 (04) : 238 - 248
  • [47] In situ redox functionalization of composite electrodes for high power-high energy electrochemical storage systems via a non-covalent approach
    Madec, Lenaic
    Bouvree, Audrey
    Blanchard, Philippe
    Cougnon, Charles
    Brousse, Thierry
    Lestriez, Bernard
    Guyomard, Dominique
    Gaubicher, Joel
    ENERGY & ENVIRONMENTAL SCIENCE, 2012, 5 (01) : 5379 - 5386
  • [48] Vibrational spectra, molecular level solvent interaction, stabilization, donor- acceptor energies, thermodynamic, non-covalent interaction and electronic behaviors of 6-Methoxyisoquinoline- anti tubercular agent
    Saral, A.
    Manikandan, A.
    Javed, Saleem
    Muthu, S.
    CHEMICAL PHYSICS IMPACT, 2024, 8
  • [49] Accurate non-covalent interaction energies on noisy intermediate-scale quantum computers via second-order symmetry-adapted perturbation theory
    Loipersberger, Matthias
    Malone, Fionn D.
    Welden, Alicia R.
    Parrish, Robert M.
    Fox, Thomas
    Degroote, Matthias
    Kyoseva, Elica
    Moll, Nikolaj
    Santagati, Raffaele
    Streif, Michael
    CHEMICAL SCIENCE, 2023, 14 (13) : 3587 - 3599
  • [50] Highly effective anti-corrosion composite coatings enhanced by non-covalent functionalized boron nitride nanosheets via a facile latex approach
    Wang, Shufen
    Zhang, Quangang
    Tang, Jiapeng
    Xu, Yangshuhan
    Li, Minghua
    Feng, Lipin
    Xie, Jinsong
    Wei, Chunxiang
    Ding, Yunsheng
    COMPOSITES COMMUNICATIONS, 2022, 32
12345