Theoretical computation of the binding energy of BH3NH3, a difficult case

Abstract

The reaction energy ΔE for BH3+NH3→BH3NH3 is investigated by means of large scale ab initio calculations using extended basis sets and highly correlated wave functions. The results for ΔE as obtained in the usual way or by the counterpoise method reveal serious basis saturation problems if an accuracy of 1 kcal/mol is desired for ΔE.