Subject: Heats of Formation

From: [email-masked] (Cory C. Pye)
Date: Thu, 26 Oct 95 22:27:38 -0230

ZINDO/1 and ZINDO/S are obviously not working for H_f 's: This is either
1) poor parametrization of these for H_f's (probably not original intent)
2) these numbers are too 'small' to be the total energies which should be
closer to the 1 million kcal order of magnitude (say near-HF or non-rel SWE)
3) the numbers might be the total 'valence' energy, but these would be even
too small for these ( say near the 10^5 kcal magnitude
4) Could it be the use of a different reference state for the elements (
say C (g) at 298K instead of C(s) at 298K? The numbers seem to be in roughly
the right ballpark for atomization.

Although the parametrization may be poor, I wouldn't expect it to be THAT
poor ( for heats of formation )

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