| Abstract
| - A self-consistent set of thermochemical data for 33molecules in the B−N−Cl−H system are obtained froma combination of ab initio electronic structure calculationsand empirical corrections. Calculations wereperformed for both stable and radical species. Good agreement isfound between the calculations andexperimental heats of formation for most molecules containing B, H, andCl. In addition, the BAC-MP4 andexperimental heats of formation for H3B:NH3 arealso in reasonable agreement, suggesting that the bondadditivity parameters chosen for B−N bonds will provide reasonablyaccurate heats of formation for compoundscontaining this type of bond. Transition-state energies for tworeactions involving BCl3 and NH3 arealsopredicted. Polynomial fits of the predicted thermodynamic dataover the 300−4000 K temperature range areincluded in the Supporting Information.
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