Title

Comparison of CBS-QB3, CBS-APNO, and G3 predictions of gas phase deprotonation data

ACS Citation

Pokon, E. K.; Liptak, M. D.; Feldgus, S.; Shields, G. C. Comparison of CBS-QB3, CBS-APNO, and G3 Predictions of Gas Phase Deprotonation Data. J. Phys. Chem. A 2001, 105 (45), 10483-€“10487.

Abstract

The G3, CBS-QB3, and CBS-APNO methods have been used to calculate DeltaH and DeltaG values for deprotonation of seventeen gas-phase reactions where the experimental values are reported to be accurate within one kcal/mol. For these reactions, the mean absolute deviation of these three methods from experiment is 0.84 to 1.26 kcal/mol, and the root-mean-square deviation for DeltaG and DeltaH is 1.43 and 1.49 kcal/mol for the CBS-QB3 method, 1.06 and 1.14 kcal/mol for the CBS-APNO method, and 1.16 and 1.28 for the G3 method. The high accuracy of these methods makes them reliable for calculating gas-phase deprotonation reactions, and allows them to serve as a valuable check on the accuracy of experimental data reported in the National Institutes of Standards and Technology database.

Source Name

Journal of Physical Chemistry A

Publication Date

2001

Volume

105

Issue

45

Page(s)

10483-10487

Document Type

Citation

Citation Type

Article