Table 4: Equation of state results for rutile TiO2 with the Birch Murnaghan third-order equation. The energy-volume curve was fitted with eleven points, and the range of volume around equilibrium was chosen as ±10% using basis sets 1 and 2 (computational results with basis 2 shown in even-numbered rows). (See Sections 2, 3, 5, and 7). The value of the bulk modulus, 𝐵 E L , calculated separately, is given in the last column for comparison.

𝐵 E O S (GPa) 𝑉 𝑜 ( Å 3 ) 𝐵 E L (GPa)

HF 267. 62.29270.
293. 62.31295.
LDA 241.60.98243.
279.59.84283.
PWGGA 206. 64.09208.
239. 62.87237.
PBE 202. 64.33205.
236.63.10235.
BLYP 191. 65.93188.
229. 64.45 231.
B3LYP 217.63.81220.
252. 62.81255.
B3PW 226. 62.66229.
256. 61.83257.
PBE0232.3662.24217.12
263.61.49263.
Exps.[10, 29, 30, 33]212.00, 230.00