. 2023 Feb 7;127(6):1491–1498. doi: 10.1021/acs.jpca.2c08091

Table 1. Comparative Reactivity (ΔΔG^‡, kcal/mol)^a of Formic and Oxalic Acids versus O₃ and ^•OH.

Reaction step	Gas phase^b	Water^b
Cleavage of the C–H bond in HCOOH	15.11	14.65
Cleavage of the O–H bond in HCOOH	27.01	26.15
Cleavage of the O–H bond in HOOC–COOH	42.23	31.80

Calculated as ΔG^‡(O₃) – ΔG^‡(^•OH) at the UMN12SX/6-311++G(2d,p) level of theory.

Calculated from the reaction pathways involving the highest transition structures.

Table 1. Comparative Reactivity (ΔΔG‡, kcal/mol)a of Formic and Oxalic Acids versus O3 and •OH.