Heats of formation for the boron hydrides: a Gaussian-3 study

Applying the Gaussian-3 (G3) model, using both the isodesmic and atomization schemes, the heats of formation (ΔHf) at 0 and 298 K are calculated for 19 boron hydrides with 1–10 boron atoms. Upon examining the results, it is found that essentially all of the isodesmic ΔHf0 and ΔHf298 values are well within ±10 kJ mol−1 of the experimental data, the only exceptions being those for B10H14. Hence, the isodesmic G3 results for those boron hydrides (studied in this work) with no experimental data should be reliable estimates. On the other hand, the atomization scheme leads to much more inferior results, even though, as shown in previous work, the same method yields very good results for the (CH)6 isomers. A possible source for this deficiency of the G3 method has been suggested.