Comparative Study of BSSE Correction Methods at DFT and MP2 Levels of Theory

被引：0
|
作者：
Paizs, B.
Suhai, S.
机构：
来源：
Journal of Computational Chemistry | / 19卷 / 06期
关键词：
D O I：
暂无
中图分类号：
学科分类号：
摘要：
引用
收藏
相关论文
共 50 条
  • [21] DFT and MP2 study of the interaction between corannulene and alkali cations
    Marcos Rellán-Piñeiro
    Jesús Rodríguez-Otero
    Enrique M. Cabaleiro-Lago
    Daniela Josa
    Journal of Molecular Modeling, 2013, 19 : 2049 - 2055
  • [22] Conformational study of isolated pindolol by HF, DFT and MP2 calculations
    Nunes, Sandra C. C.
    Jesus, A. J. Lopes
    Rosado, Mario Tulio S.
    Eusebio, M. Ermelinda S.
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2007, 806 (1-3): : 231 - 238
  • [23] Benchmarking Hydrogen and Carbon NMR Chemical Shifts at HF, DFT, and MP2 Levels
    Flaig, Denis
    Maurer, Marina
    Hanni, Matti
    Braunger, Katharina
    Kick, Leonhard
    Thubauville, Matthias
    Ochsenfeld, Christian
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2014, 10 (02) : 572 - 578
  • [24] DFT and MP2 calculations on new series of hydroxythioxanthones
    Beni, Alireza Salimi
    Monfared, Setareh Mirzaei
    JOURNAL OF MOLECULAR STRUCTURE, 2013, 1039 : 8 - 21
  • [25] MP2, DFT and ab initio calculations on thioxanthone
    Beni, Alireza Salimi
    Chermahini, Alireza Najafi
    Sharghi, Hashem
    Monfared, Setareh Mirzaei
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2011, 82 (01) : 49 - 55
  • [26] Theoretical Study of Reaction Between Nitrilimine and 1,4 oxazine 2 Carboxylate by MP2 and DFT Methods
    El Hadki, H.
    Hlimi, F.
    Salah, M.
    Marakchi, K.
    Komiha, N.
    Kabbaj, O. K.
    ORIENTAL JOURNAL OF CHEMISTRY, 2018, 34 (06) : 2992 - 2997
  • [27] MP2 and DFT study of the selectivity of NADP binding sites for novel ligands
    Sanders, Rachel K.
    Cafiero, Mauricio
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2013, 245
  • [28] DFT and MP2 study of simple and water-assisted tautomerism in amidrazones
    Tavakol, Hossein
    STRUCTURAL CHEMISTRY, 2011, 22 (05) : 1165 - 1177
  • [29] MP2 and DFT study of the selectivity of NADP binding sites for novel ligands
    Sanders, Rachels
    Cafiero, Mauricio
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2014, 247
  • [30] DFT and MP2 study of simple and water-assisted tautomerism in amidrazones
    Hossein Tavakol
    Structural Chemistry, 2011, 22 : 1165 - 1177
12345