The objective of this study is to evaluate the effectiveness of various computational methods in reproducing the experimental heats of formation of boron hydrides using the atomization energy approach. The results have demonstrated that the empirical dispersion combined with the BJ damping function provided too large intramolecular dispersion energies, thereby compromising the accuracy of the outcomes produced by the DFT-D3 methods. Additionally, the CCSD(T) method has reproduced the experimental values only when combined with a basis set optimized for an accurate description of the core-valence correlation effect. Furthermore, the number of multicenter bonds present in the molecules under examination has also reflected their stability, as indicated by the heats of formation. Finally, a five-center two-electron (5c–2e) bond has emerged in B₅H₉, by applying the intrinsic bond orbital (IBO) method.

中文翻译：

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从 B2H6 到 B20H16 的形成热：从头和 DFT 方法中多中心键合的热化学后果


本研究的目的是评估各种计算方法使用原子化能方法再现氢化硼形成的实验热量的有效性。结果表明，经验色散与 BJ 阻尼函数相结合提供了过大的分子内色散能，从而损害了 DFT-D3 方法产生的结果的准确性。此外，CCSD（T） 方法只有在与为准确描述核价相关效应而优化的基集相结合时，才能重现实验值。此外，被检查分子中存在的多中心键的数量也反映了它们的稳定性，如形成热所示。最后，通过应用本征键轨道 （IBO） 方法，在 B₅H₉ 中出现了一个五中心双电子 （5c-2e） 键。