relation: http://d-scholarship-dev.library.pitt.edu/16169/ title: Application of the SCC-DFTB method to H⁺(H2O) 6, H⁺(H2O)21, and H⁺ (H2O)22 creator: Choi, TH creator: Jordan, KD description: The low-lying potential energy minima of the H+(H2O) n, n = 6, 21, and 22, protonated water clusters have been investigated using two versions of the self-consistent-charge density-functional tight-binding plus dispersion (SCC-DFTB+D) electronic structure methods. The relative energies of different isomers calculated using the SCC-DFTB+D methods are compared with the results of DFT and MP2 calculations. This comparison reveals that for H+(H2O)6 the SCC-DFTB+D method with H-bonding and third-order corrections more closely reproduces the results of the MP2 calculations, whereas for the n = 21 and 22 clusters, the uncorrected SCC-DFTB+D method performs better. Both versions of the SCC-DFTB+D method are found to be biased toward Zundel structures. © 2010 American Chemical Society. date: 2010-05-27 type: Article type: PeerReviewed format: text/plain language: en rights: attached identifier: http://d-scholarship-dev.library.pitt.edu/16169/1/licence.txt identifier: Choi, TH and Jordan, KD (2010) Application of the SCC-DFTB method to H⁺(H2O) 6, H⁺(H2O)21, and H⁺ (H2O)22. Journal of Physical Chemistry B, 114 (20). 6932 - 6936. ISSN 1520-6106 relation: 10.1021/jp912289e