Stability of hydroxylamine isomers in aqueous solution: Ab initio study using continuum, cluster-continuum and Shells Theory of Solvation

► NH3O is only 3.5 kcal mol−1 less stable than NH2OH in aqueous solution. ► PCM (UAHF, UA0, UAKS) fail to predict the stability of NH3O. ► The new SMD model also fail to predict the stability of NH3O. ► SM8, SM8AD and PCM (scale factor 1.00) provide the correct stability of NH3O.