Comment on “Thermochemical and Kinetics of the CH₃OH + (⁴S)N Reactional System”

Reply to “Comment on ‘Thermochemical and Kinetics of the CH3OH+(4S)N Reactional System’”

“…R4 and R5 are also presented in Figure . These stationary structures, obtained with BB1K/aVTZ, are in great concordance to the ones suggested in the experimental work. , …”

“…Recently we reported thermal rate constants for the hydrogen abstraction of methanol (CH 3 OH) by atomic nitrogen in the ground state (( 4 S)­N) . After the publication, it was brought to our attention two previous works that we have missed − and the fact that our calculated rate constants did not agree with the measured ones. Also, it was pointed out that we considered different reaction paths from the one identified as the dominant channel by the experimental work .…”

“…These stationary structures, obtained with BB1K/aVTZ, are in great concordance to the ones suggested in the experimental work. 2,3 The energy profile, calculated with CCSD(T)/CBS// BB1K/aVTZ for R4 and R5, is presented in Figure 2. The connectivity of these points was checked by IRC calculations or a relaxed scan for the initial reactants to RW 4 .…”

“…Our calculations present the final products at R5 (CH 3 +HNO) −4.0 kcal/mol relative to the reactants (CH 3 OH+( 4 S)­N). On the basis of values of tabulated enthalpies at 0 K from Active Thermochemical Tables (ATcT − ), the relative energy of the final product is −5.0 kcal/mol, and in the NIST Chemistry Webbook, it is equal to −3.1 kcal/mol (as stated in refs and ). Thus, our value differ by no more than 1 kcal/mol from standard results already in the literature.…”