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Table D.5
Fit coefficients for the atomic corrections ΔG ⊖corr(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 |
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