“…Ervin and co‐workers calculated the barrier heights at the CCSD(T) level of theory using two different basis sets, one of which is the LanL2DZ basis set, and the other of which is the SDD basis set
[45] . Czakó and co‐workers used CCSD(T)‐F12b/AVQZ theory in their respective study,
[46] whereas Bickelhaupt and co‐workers used ZORA‐OLYP/TZ2P theory,
[15] and Radom and co‐workers used G2(+) theory
[47] . Compared to the CCSD(T)/CBS barrier heights reported in this study, the G2(+) barrier heights are in good agreement, with the largest difference being the
of the
complex at around 6.9 kJ
.…”