The application of density functional theory to four problems in inorganic chemistry: A comparison to traditional ab initio methods

The recent surge in popularity of the density functional theory (DFT) approach to quantum chemistry has resulted in many studies aimed at quantifying the relative accuracy of the various DFT techniques compared to the more traditional ab initio quantum chemical methods. In an earlier paper (Derecskei-Kovacs, A.; Marynick, D. S; Chem Phys. Lett. 1994, 228, 252) we evaluated the performance of various density functionals on the notoriously difficult problem of the structure of gas-phase beryllium borohydride. Here,we extend that work by evaluating the performance of several density functionals on four difficult structural/energetics problems in inorganic chemistry: (I) the structure of bis(cyclopentadienyl)beryllium; (2) the isomerization energies of three carboranes, C2B3H5, C2B4H6, and C2B5H7; (3) the structure of C3Li4; and (4);the dimerization energies.of substituted beryllium hydrides.