Comparison of CBS-QB3, CBS-APNO, and G3 predictions of gas phase deprotonation data
Publication Date
2001
Description
The G3, CBS-QB3, and CBS-APNO methods have been used to calculate ΔH and ΔG 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 ΔG and ΔH 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.
Journal
The Journal of Physical Chemistry
Volume
105
First Page
10483
Last Page
10487
Department
Chemistry
Link to Published Version
Recommended Citation
Shields, George C.; Pokon, Emma K.; Liptak, Matthew D.; and Feldgus, Steven. "Comparison of CBS-QB3, CBS-APNO, and G3 predictions of gas phase deprotonation data." The Journal of Physical Chemistry (2001) : 10483-10487.