. 2018 Oct 16;173(11):90. doi: 10.1007/s00410-018-1514-x

Table 5.

Comparison of the DFT-calculated reaction energy (Δ_RU^0K) of low microcline with experimentally determined reaction enthalpies (Δ_RH^0K) at 0 K of the reaction ½ K₂O + ½ Al₂O₃ + 3 SiO₂ = KAlSi₃O₈

	DFT U^0K	Exp H^0K
	kJ/mol	kJ/mol
K₂O	− 192,377	− 376.171^a
Al₂O₃	− 136,814	− 1685.71^a
SiO₂	− 93,949.9	− 917.773^a
KAlSi₃O₈	− 446,666	− 4009.41^b
Δ_RU^{0 K}	− 220.8
Δ_RH^{0 K}		− 225.2

^aJanaf-table (Chase 1998)

^bConsisting of Δ_fH^298.15 = -3975.33 kJ/mol (Holland and Powell 2011) and the heat content between 298.15 and 0 K, ∫C_P dT = − 34.08 kJ/mol (Benisek et al. 2014)