Comparison of G3 and G4 Theories for Radical Addition and Abstraction Reactions
A test set of 21 radical addition and 28 hydrogen abstraction reactions has been studied at the Wl, G4, G3X, G3X(MP2), and G3X(MP2)-RAD levels of theory with a view to establishing whether the recently introduced G4 theory offers improved performance over the G3 methods. All methods tested approximated the benchmark Wl values to within a mean absolute deviation (MAD) of 4 kJ mol -1 or less, although maximum absolute deviations for problematic reactions (such as radical addition to thiocarbonyl...[Show more]
|Collections||ANU Research Publications|
|Source:||Journal of Physical Chemistry A|
|01_Lin_Comparison_of_G3_and_G4_2009.pdf||223.92 kB||Adobe PDF||Request a copy|
Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.