23
Table 3.3: Heats of formation of test dataset with different functionals without
the fitting. All the energies are in eV/atom. Table has been taken from the
Paper-1.
Compound HExpt. HPBE HRPBE HPBE+U HTPSS HmBEEF
AgNO3 -0.26 -0.40 -0.31 -0.53 -0.47 -0.60 ± 0.22
AlPO4 -2.99 -2.71 -2.58 -2.71 -2.86 -2.97 ± 0.19
BeSO4 -2.16 -1.99 -1.83 -1.99 -2.09 -2.19 ± 0.16
BiOCl -1.27 -1.26 -1.11 -1.26 -1.62 -1.26 ± 0.16
CdSO4 -1.61 -1.42 -1.27 -1.42 -1.53 -1.59 ± 0.17
CuCl2 -0.76 -0.51 -0.32 -0.70 -0.80 -0.74 ± 0.21
TiBr3 -1.42 -1.24 -1.23 -1.52 -1.71 -1.37 ± 0.08
NaClO4 -0.66 -0.54 -0.41 -0.54 -0.67 -0.63 ± 0.15
CaSO4 -2.48 -2.24 -2.06 -2.24 -2.37 -2.40 ± 0.17
Cs2S -1.24 -1.01 -0.92 -1.01 -1.47 -1.16 ± 0.18
CuWO4 -1.91 -1.59 -1.41 -1.76 -1.72 -1.68 ± 0.21
PbF4 -1.95 -2.13 -2.05 -2.13 -2.26 -2.32 ± 0.23
MgSO4 -2.22 -1.97 -1.79 -1.97 -2.09 -2.16 ± 0.16
SrSe -2.00 -2.04 -1.98 -2.04 -2.76 -2.29 ± 0.16
NiSO4 -1.51 -1.11 -0.96 -1.35 -1.23 -1.42 ± 0.23
FeWO4 -1.99 -1.73 -1.58 -2.01 -1.87 -1.84 ± 0.21
GeP -0.11 +0.04 +0.09 +0.04 -0.19 +0.14 ± 0.08
VOCl -2.10 -1.79 -1.68 -2.45 -2.07 -2.11 ± 0.24
LiBO2 -2.67 -2.42 -2.30 -2.42 -2.57 -2.58 ± 0.17
NaBrO3 -0.69 -0.52 -0.41 -0.52 -0.71 -0.60 ± 0.13
CoSO4 -1.53 -1.09 -0.95 -1.43 -1.24 -1.40 ± 0.23
PbSeO4 -1.05 -0.94 -0.81 -0.94 -1.13 -1.04 ± 0.16
Mn2SiO4 -2.56 -1.83 -1.77 -2.58 -2.01 -2.29 ± 0.23
ZnSO4 -1.70 -1.37 -1.20 -1.37 -1.47 -1.53 ± 0.16
MAE 0.24 0.35 0.16 0.20 0.12
0.28 0.39 0.19 0.26 0.16
are required to improve the description at the electronic structure level and
thereby making the FERE scheme unnecessary and the mBEEF functional
seems to be promising in that direction.