We propose a long-range corrected hybrid meta-generalized-gradient approximation (GGA) functional, based on a global hybrid meta-GGA functional, M05 [Y. Zhao, N. E. Schultz, and D. G. Truhlar, J. Chem. Phys. 123, 161103 (2005)10.1063/1.2126975], and empirical atom-atom dispersion corrections. Our resulting functional, M05-D, is shown to be accurate for a very wide range of applications, such as thermochemistry, kinetics, noncovalent interactions, equilibrium geometries, frontier orbital energies, fundamental gaps, and excitation energies. In addition, we present three new databases, IP131 (131 ionization potentials), EA115 (115 electron affinities), and FG115 (115 fundamental gaps), consisting of experimental molecular geometries and accurate reference values, which will be useful in the assessment of the accuracy of density functional approximations.
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机译：我们基于全局混合meta-GGA函数M05，提出了一种远程校正的混合meta-广义梯度逼近（GGA）函数[Y. Zhao，N. E. Schultz和D. G. Truhlar，J. Chem。物理123，161103（2005）10.1063 / 1.2126975]，以及经验性原子-原子色散校正。我们得到的官能团M05-D被证明在非常广泛的应用中都是准确的，例如热化学，动力学，非共价相互作用，平衡几何形状，前沿轨道能，基本能隙和激发能。此外，我们提供了三个新的数据库，即IP131（131个电离势），EA115（115个电子亲和势）和FG115（115个基本能隙），它们由实验分子的几何形状和准确的参考值组成，这将有助于评估密度泛函近似的准确性。
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