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Name: MP
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UCorrections:
O:
Mn: -1.68085015096 #Fit to MnO, Mn3O4 and MnO2 (BURP:-1.687)
Fe: -2.733 #Fit to FeO and Fe2O3 (Fe3O4 probably wrong)
Co: -1.874 #Fit to CoO, Co3O4 (BURP:-1.751)
Cr: -2.013 #Fit to Cr2O3 (CrO3 missing) (BURP: -2.067)
Mo: -3.531 #Fit to MoO3 and MoO2 (BURP: -2.668)
W: -4.351 #Fit to WO2 and WO3 (BURP: -2.762)
V: -1.682 #Fit to V2O3 and V2O5 (VO2 fit is way off) (BURP: -1.764)
Ni: -2.164 #Based on burp version as of Feb 28 2011
F:
Mn: -1.68085015096 #Fit to MnO, Mn3O4 and MnO2 (BURP:-1.687)
Fe: -2.733 #Fit to FeO and Fe2O3 (Fe3O4 probably wrong)
Co: -1.874 #Fit to CoO, Co3O4 (BURP:-1.751)
Cr: -2.013 #Fit to Cr2O3 (CrO3 missing) (BURP: -2.067)
Mo: -3.531 #Fit to MoO3 and MoO2 (BURP: -2.668)
W: -4.351 #Fit to WO2 and WO3 (BURP: -2.762)
V: -1.682 #Fit to V2O3 and V2O5 (VO2 fit is way off) (BURP: -1.764)
Ni: -2.164 #Based on burp version as of Feb 28 2011
#Fit energies for elements. Note that these must be energies per atom!
#Document the fits PROPERLY. Fits by default are done over all alkali, alkali earth, and Al.
#The whole set is ("Li", "Na","K","Rb", "Cs", "Mg", "Ca","Sr", "Ba","Al")
#Last update: Sep 13 2011 by Shyue Ping Ong
CompoundEnergies:
#O2: -4.22986844926 #Fit to all except Cs, which is a serious outlier
N2: -7.95247218762 #Fit to Li3N, Mg3N2, Ca3N2, AlN
F2: -1.42055013381 #Fit to all.
Cl2: -1.25385097674 #Fit to all except AlCl3, which is not present in the database.
H2: -3.23973666138
OxideCorrections:
oxide: -0.70229 #Oxide Corrections fit to Li2O, Na2O, K2O, Rb2O, MgO, CaO, SrO, BaO, Al2O3 on 09/18
peroxide: -0.46622 #Peroxide Corrections fit to Li2O2, Na2O2, K2O2, SrO2 on 09/18
superoxide: -0.14598 #Superoxide Corrections fit to CsO2, NaO2, KO2 on 09/18
ozonide: 0.00
SulfideCorrections:
sulfide: -0.66346 #Sulfide Correction fit to Li2S, Na2S, K2S, Rb2S, CsS, MgS, CaS, BaS, Al2S3.
# Entropic Correction term for gases.
# For H2O, energy is corrected such that the experimental formation energy of water of -2.46 eV is reproduced.
# H2 is corrected such that the experimental formation energy of water is reproduced.
AqueousCompoundEnergies:
O2: -0.316731
N2: -0.295729
F2: -0.313025
Cl2: -0.344373
Br: -0.235039
Hg: -0.234421
H2: -3.6018845
H2O: -4.972
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