Cracking the puzzle of CO2 formation on interstellar ices - Quantum chemical and kinetic study of the CO + OH → CO2 + H reaction

Open Access

Table A.1

Comparison of the potential energy reaction profile (e.g. no zero-point energy corrected) between our computational method and high accuracy results presented in the literature.

Structure^a	∆E (This Work)^b	∆E (Ma et al. (2012))
OH + CO	28.3	29.6
PRC	26.2	27.3
PRC’	27.4	28.4
TS1	28.6	29.0
TS1’	32.5	32.7
t-HOCO	0.0	0.0
TS2	9.4	9.3
c-HOCO	2.0	1.8
TS4	33.1	32.0
TS5	38.4	38.4
HCO₂	34.7	16.8
TS6	22.1	20.9
CO₂ + H	8.0	7.0

Notes.^a The energy convention follows the same as in the preceding paper, considering the origin of energies in the deepest well of the PES (t-HOCO).^b All values are presented in kcal mol⁻¹.

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