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. 2021 Apr 9;125(15):3177–3188. doi: 10.1021/acs.jpca.1c01650

Figure 5.

Figure 5

Rate constants as a function of temperature for reactions R-H5, R-H10, R-H11, and R-H14 computed with the multi-structural torsional variational transition state theory at the M06-2X/aug-cc-pVQZ//M06-2X/cc-pVTZ level. The overall rate constants, calculated as the sum of the site-specific rate constants, and the experimental value by Borduas et al.2 are also shown.