Cartesian Coordinates for "Chemical Bonding Trends Depend on Dissociation Pathways"

This dataset contains the Cartesian coordinates of the molecular systems computed at ZORA-BLYP-D3(BJ)/TZ2P and ZORA-BLYP-D3(BJ)/QZ4P for the manuscript "Chemical Bonding Trends Depend on Dissociation Pathways". Abstract of Manuscript: We have quantum chemically analyzed the trends in bond dissociation enthalpy (BDE) of polar covalent H3C–XHn single bonds (XHn = CH3, NH2, OH, F, Cl, Br, I) along three different dissociation pathways at ZORA-BLYP-D3(BJ)/TZ2P: (i) homolytic dissociation into H3C• + •XHn; (ii) heterolytic dissociation into H3C+ + –XHn; and (iii) heterolytic dissociation into H3C– + +XHn. Interestingly, the associated BDEs differ pronouncedly for the three pathways not only quantitatively but, in some cases, also in terms of opposite trends upon varying XHn in the H3C–XHn bond.