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Binding energies of nitrile-containing proton-bound clusters: the performance of HF, MP2 and B3-LYP vs. G2

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
314
Identifiers
DOI: 10.1016/s0009-2614(99)01063-5
Disciplines
  • Computer Science

Abstract

Abstract This study assesses a variety of computational methods for calculating the binding energies of proton-bound clusters containing a nitrile. The binding energies of (HCN) 2H +, (HCN)(NH 3)H +, (HCN)(H 2O)H + and (HCN)(HF)H + were calculated at the HF, MP2 and B3-LYP levels of theory with a variety of basis sets, and the results compared to previous work employing G2 based methods. Reliable binding energies could be obtained using the MP2/6-31+G(d) and B3-LYP/6-31+G(d) levels of theory. The results were extended to a total of thirteen proton-bound dimers for which G2 values are available, and four multiply hydrated clusters (HCN)(H 2O) 2H +, (HCN)(H 2O) 3H +, (CH 3CN)(H 2O) 2H + and (CH 3CN)(H 2O) 3H +.

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