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Table D.5

Fit coefficients for the atomic corrections ΔGcorr(T) to convert the SUPCRTBL data to our reference states of neutral atoms, see Eq. (D.6), derived from the NIST-JANAF database.

Atom a0 a1 a2 a3 a4 Error [kJ mol−1]
H −2.78172E+4 2.49885 −2.93973E+0 1.14321E−6 −1.34658E−10 ±0.001
Li −1.94521E+4 2.52691 −2.27778E−1 −2.14827E−5 2.96822E−09 ±0.039
C −8.56514E+4 2.52074 2.14377E+0 −2.28858E−5 3.90851E−09 ±0.002
N −5.95408E+4 2.50073 1.69028E+0 −2.07541E−6 4.79627E−10 ±0.004
O −3.28428E+4 2.71152 1.26593E+0 −1.35177E−4 1.26727E−08 ±0.027
F −1.23701E+4 2.76996 6.19482E−1 −1.28288E−4 9.91217E−09 ±0.013
Na −1.40060E+4 2.48726 1.80092E+0 2.38611E−5 −3.17527E−09 ±0.058
Mg −1.81146E+4 2.51860 1.00708E+0 −8.33362E−6 3.74599E−10 ±0.033
Al −3.98785E+4 2.65608 2.03015E+0 −9.87400E−5 8.59574E−09 ±0.032
Si −5.39603E+4 2.82697 1.34719E+0 −2.23157E−4 2.56696E−08 ±0.062
P −3.87736E+4 2.54304 2.61689E+0 −4.90659E−5 8.96721E−09 ±0.045
S −3.36266E+4 2.82008 1.33086E+0 −7.74986E−5 0.00000E+00 ±0.17
Cl −1.78181E+4 2.58828 2.50684E+0 9.72935E−5 −1.51727E−08 ±0.073
K −1.22688E+4 2.55355 2.20391E+0 −5.36966E−5 8.24159E−09 ±0.050
Ca −2.21218E+4 2.55750 1.53540E+0 −7.09263E−5 1.21389E−08 ±0.067
Ti −5.71391E+4 3.20557 4.48870E−1 −5.18014E−4 7.00646E−08 ±0.10
Cr −4.78986E+4 2.56936 3.82072E+0 −1.27308E−4 3.48156E−08 ±0.041
Mn −3.44654E+4 2.52906 3.96202E+0 −2.51476E−5 3.59496E−09 ±0.046
Fe −5.00408E+4 3.17358 6.57213E−1 −2.96787E−4 3.12523E−08 ±0.29
Ni −5.19591E+4 2.80126 3.06725E+0 1.48777E−4 −2.21945E−08 ±0.084
Cu −4.10420E+4 2.54198 3.01655E+0 −5.98838E−5 1.27558E−08 ±0.062
Zr −7.39272E+4 2.79313 3.25202E+0 1.26147E−4 1.15173E−08 ±0.072

Notes. − Δ Gcorr∕(RT) = a0T + a1 ln(T) + a2 + a3 T + a4 T2.

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