Journal
CHEMICAL PHYSICS LETTERS
Volume 323, Issue 5-6, Pages 482-489Publisher
ELSEVIER
DOI: 10.1016/S0009-2614(00)00566-2
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The gas-phase acidities and basicities for 49 acids and 32 bases, calculated using B3LYP hybrid DFT method and 6-31G*, 6-31+G*, 6-311+G**, and 6-311+G(3df,3pd) basis sets are compared with corresponding experimental values. The best results were obtained with 6-311+G(3df,3pd) basis set; the average absolute errors were below 2.5 kcal/mol both for basicities and acidities. Good results for both acidities and basicities (the average absolute errors were less than or equal to 3 kcal/mol) were also obtained using the 6-311+G** basis set and even with a moderate 6-31+G* basis set (mean absolute errors were < 4.6 kcal/mol). The obtained results can be further improved by applying empirical corrections. (C) 2000 Elsevier Science B.V. All rights reserved.
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