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Table 6

Energy profiles of reaction paths a and b in vacuum and in ice.

Reactions No ice involvement Embedded in ice
ΔH# ΔH ΔH# ΔH
Reaction path a
CH3CN + H → CH3CHN 7.9 −20.2 9.3 −17.4
CH3CHN + H → (E)-CH3CHNH /(a) −88.1 /(a) −88.1
(E)-CH3CHNH + H → CH3CHNH 4.1 −34.1 4.7 −32.3
CH3CHNH + H → CH3CH2NH2 /(a) −88.9 /(a) −89.1

Reaction path b
CH3NC + H → (Z)-CH3NCH 2.9 −22.6 3.8 −20.3
(Z)-CH3NCH → (E)-CH3NCH 10.3 −4.1 10.3 −2.9
(E)-CH3NCH + H → CH3NCH2 /(a) −94.8 /(a) −96.3
CH3NCH2 + H → CH3NHCH 4.5 −34.9 5.0 −34.1
CH3NHCH + H → CH3NHCH3 /(a) −89.8 /(a) −89.7

Notes.Exothermicity (ΔH) and activation barrier (ΔH#) corrected for ZPE (kcal mol−1) as obtainedat the M06-2X/aug-cc-pVTZ level. Conversion factors: 1 kcal mol−1 = 349.7 cm−1 = 503.2 K. (a)No activation barrier.

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