Browsing by Subject "Ab initio"

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Correlations between MO eigenvectors and enthalpies of formation for simple organic substances

Lee, Matthew Colin John; Smith, Derek W. (Elsevier, 2009)

Bondingness, originally used in a qualitative analysis of the barrier to rotation in ethane, has been used to model ΔfH° (g) for simple organic substances. The model is parameterised with a set of 345 molecules including ...