科研之友
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摘要
Benzene dimer (bz2) is the simplest prototype of the pi-pi interactions. Such interactions are ubiquitous in diverse areas of science and molecular engineering. In the present work, we have made assessment on some modern density functional methods including B97-D, BLYP-D3, M06-2X, XYG3, and force field models including CHARMM, AMBER, MM3, AMOEBA on six important interaction modes of bz2. Our results not only highlight the usefulness of these cost-effective methods, which can be used as economic substitutes of the expensive CCSD(T) for complex real-world systems, but also indicate their weakness in the description of the pi-pi interactions, which points to the future direction for further improvements.
