Benchmarking boron cluster calculations: Establishing reliable geometrical and energetic references for Bn (n = 1–4) - Liu, Lina; Wei, Zhihong; Chen, Qiang; Shen, Chaoren; Shen, Tonghao; Tian, Xinxin; Li, Si‐Dian (Journal of Computational Chemistry, 2024)
Keywords: Boron; Clusters; Configuration interaction; Density functional theory; Mathematical analysis; Performance prediction