期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 1, 期 8, 页码 1201-1204出版社
AMER CHEMICAL SOC
DOI: 10.1021/jz100218y
关键词
-
The performance of double-hybrid density functionals for the computation of molecular magnetic coupling constants in the framework of a standard spin Hamiltonian is assessed. A variety of different ferromagnetically and antiferromagnetically spin-coupled test systems is considered. A significant and systematic improvement with respect to common and more recent functionals is found.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据