18
Table 3.1: Outliers in the calculations without 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 HPBE RPBE HRPBE PBE+U HPBE+U TPSS HTPSS mBEEF HmBEEF
Al2O3 0.48 Al2O3 0.69 Al2O3 0.48 AlP 0.45 AuF3 -0.30
BaS -0.52 FeF2 0.61 BaS -0.52 BaI2 -0.48 CaF2 -0.35
BaO -0.47 FeO 0.60 BaO -0.47 BiBr3 -0.51 CdF2 -0.34
FeF2 0.61 GaN 0.57 CrS -0.82 CaS 0.48 Cu2Se 0.31
FeO 0.49 HfO2 0.65 CrF3 -0.47 FeF2 0.57 FeSe 0.35
GaS 0.45 NiF2 0.66 Cr2O3 -0.75 GaP 0.43 GaN 0.33
LaN 0.46 - - GaN 0.42 Ga2S3 0.44 Ga2S3 0.37
MnS 0.60 - - Ga2S3 0.44 NiF2 0.57 GaS 0.41
NiF2 0.85 - - GaS 0.45 PbBr2 -0.45 GeSe 0.37
- - - - Ge4O8 0.42 SrBr2 -0.49 Ge4O8 0.29
- - - - MnS -0.48 SrI2 -0.55 NbF5 -0.38
- - - - Mn3O4 -0.42 ZnS 0.43 OsO4 -0.30
- - - - V2O3 -0.42 ZrS2 0.47 PbF2 -0.31
- - - - - - - - SnO2 0.28
- - - - - - - - TiN -0.30