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Cover Image, Volume 35, Issue 23
Publication year - 2014
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23695
Subject(s) - cover (algebra) , citation , charge (physics) , computer science , volume (thermodynamics) , image (mathematics) , physics , algorithm , chemistry , library science , artificial intelligence , thermodynamics , quantum mechanics , engineering , mechanical engineering
The reliability and accuracy of selfconsistent‐charge density‐functional tightbinding (SCCDFTB) models for describing the structure, energetics, charge distributions, and vibrational frequencies of anionic water clusters have been comprehensively evaluated by comparison of their predictions with results of MP2/aug‐cc‐pVTZ and CCSD(T)/aug‐cc‐pVQZ calculations. On page 1707 (DOI: 10.1002/jcc.23677 ), Soran Jahangiri, Lemin Cai, and Gilles H. Peslherbe report the SCC‐DFTB model is found to perform particularly well, at a fraction of the computational cost, especially when recent corrections for hydrogen bonding and charge transfer are included.