Benchmark ab initio calculations of the total atomization energies of the first-row hydrides AHn (A = Li---F)

Abstract

Ab initio basis-set-limit total atomization energies ΣD0 have been calculated for the first-row hydrides and hydride radicals. Agreement to within about 0.1 kcal/mol with experiment is found for those species where experimental data of this accuracy are available. For the other species, the following new or revised ΣD0 values are proposed: BeH 47.7, BeH2 140.9 BH 81.5, BH2 160.8, BH3 264.6, CH2 179.9, NH 78.4, NH2 170.7, and OH 101.7 kcal/mol. These values are expected to be correct to 0.2 kcal/mol or better.