Mechanistic Investigation of the Pyrolysis of Brown Grease

Table 2

Relative energies, enthalpies, and Gibbs energies for the converting of palmitic acid to palmitone in kJ mol-1 at 298 K (Pathways A1 and A2).

		B3LYP/6-31G(d)	B3LYP/6-31 + G(d)	M06-2X/6-31G(d)
Ketene formation	ΔE	−121	−57	−93
	ΔH	−121	−57	−88
	ΔG	−122	−59	−135
Palmitone formation	ΔE	−151	−149	−139
	ΔH	−146	−148	−135
	ΔG	−171	−159	−150