Formation of amines: hydrogenation of nitrile and isonitrile as selective routes in the interstellar medium

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Table 5

Reaction enthalpy (ΔH) and activation barrier (ΔH^‡), corrected for ZPE, of the hydrogen addition reaction to CH₃CN, calculated at 0 K at the MP2, CCSD(T) and DFT level with the aug-cc-pVTZ basis set, in vacuum and in ice (kcal mol⁻¹).

Level	No ice involvement		Embedded in ice
of theory	ΔH^‡	ΔH	ΔH^‡	ΔH
MP2	21.8	−4.7	21.6	−3.8
CCSD(T) ^(a)	9.2	−18.7	9.9	−16.8

B3LYP	5.2	−24.6	6.6	−21.8
MPWB1K	7.6	−22.1	8.3	−20.0
M06-2X	7.9	−20.2	9.3	−17.3
B2PLYP	7.7	−20.1	8.9	−17.6
B2PLYPD3	7.2	−20.4	8.4	−17.9
LC-wPBE	7.8	−23.6	9.2	−20.9
wB97XD	8.6	−23.9	10.0	−21.1

Notes. Conversion factors: 1 kcal mol⁻¹ = 349.7 cm⁻¹ = 503.2 K. ^(a)Single point at the MP2 geometry (CCSD gradients are not available in the framework of the PCM model).

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