Mechanistic Investigation of the Pyrolysis of Brown Grease

Table 1

Activation energies and Gibbs energies of activation for the converting of palmitic acid to palmitone in kJ mol⁻¹ at 298 K (Pathways A1 and A2).

Level of theory	Ketene formation (TSA1)		Palmitone formation (TS2A2)
	E^a	ΔG^‡	E^a	ΔG^‡
B3LYP/6-	320	321	195	197
B3LYP/6-	317	319	204	204
M06-2X/6-	336	337	209	208