Abstract
We present a method for estimating the core-correlation contribution to the binding energy of molecules without electronic structure calculations. The method is parametrized for molecules containing H, Li, Be, B, C, N, O, F, AI, Si, P, S, and Cl. This method can be used for the prediction and estimation and thermochemical properties of large molecules.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 3802-3803 |
| Number of pages | 2 |
| Journal | Journal of Physical Chemistry A |
| Volume | 103 |
| Issue number | 20 |
| DOIs | |
| State | Published - May 20 1999 |
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