19
Table 3.2: Outliers in the calculations using the FERE scheme. The compounds exhibiting deviations of the
calculated heats of formation from the experimental values by more than 2 have been identified as outliers.
The values of for the different functionals are shown in Fig. 3.1. H denotes the difference between calculated
and experimental heats of formation. Table has been taken from the Paper-1.
PBE HFERE
PBE
RPBE HFERE
RPBE
PBE+U HFERE
PBE+U
TPSS HFERE
TPSS
mBEEF HFERE
mBEEF
CuF2 0.22 CuF2 0.23 CoS 0.20 BaCl2 0.24 CaF2 -0.18
FeF2 0.33 FeF2 0.27 Co3O4 -0.23 CaS 0.21 CdF2 -0.18
FeSe -0.19 MnO2 -0.21 CrO2 0.17 CsF -0.23 Co3O4 -0.19
MnO2 -0.25 NbF5 -0.32 Fe2O3 -0.17 FeF2 0.29 Fe2O3 -0.17
NbF5 -0.29 Ni3S2 -0.18 GaF3 0.16 KCl 0.32 FeF2 0.19
Ni3S2 -0.21 NiF2 0.38 GeO2 0.20 NbF5 -0.26 GaP -0.16
NiF2 0.65 PbF2 -0.18 MgF2 0.19 NiF2 0.37 KF -0.17
RuO4 -0.19 RuO4 -0.33 NbF5 -0.23 RbI 0.25 Li3Sb 0.18
TaF5 -0.22 TaF5 -0.24 SnO2 0.17 SrS 0.25 MgO -0.15
ZrSi -0.24 ZrSi -0.26 TaF5 -0.18 SrI2 -0.24 MgF2 0.17
ZrS2 0.26 ZrS2 0.24 TiN -0.19 TlI 0.26 MnO2 -0.16
- - - - VN 0.26 ZrSi -0.24 NbF5 -0.20
- - - - V2O3 -0.36 ZrS2 0.35 TiN -0.17
- - - - ZnF2 0.19 - - ZnF2 0.18
- - - - ZrS2 0.16 - - ZrS2 0.16