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

Table 6.

Comparison of the reaction energies for kyanite (ky) and sillimanite (sill) at 0 K (Δ_RH^0K, Δ_RU^0K) using different functionals and their reference values (all values in kJ/mol)

	Δ_RH^0K, Δ_RU^0K
	SiO₂ + Al₂O₃ = ky	SiO₂ + Al₂O₃ = sill	ky = sill
Reference	− 5.397^a	+ 0.199^a	5.596^a
LDA	− 17.184	− 12.098	5.086
GGA-PBESOL	− 8.819	− 12.887	− 4.068
B3LYP	+ 3.422	–	–
PBE0	− 2.524	− 19.534	− 17.010

^aReference values, taken from the Janaf-tables (Chase 1998) for the oxides, Holland and Powell (2011) for ky and sill, and Robie and Hemingway (1984) for their heat contents between 298.15 and 0 K