Performance of a nonempirical density functional on molecules and hydrogen-bonded complexes
Performance of a nonempirical density functional on molecules and hydrogen-bonded complexes
Recently, Tao and Mo derived a meta-generalized gradient approximation functional based on a model exchange-correlation hole. In this work, the performance of this functional is assessed on standard test sets, using the 6-311++G(3df,3pd) basis set. These test sets include 223 G3/99 enthalpies of formation, 99 atomization energies, 76 barrier heights, …