Abstract
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: (1) 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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
