There is a great variety of bond analysis tools that aim to extract information on the bonding situation from the molecular wavefunction. Because none of these can fully describe bonding in all of its complexity, it is necessary to regard a balanced selection of complementary analysis methods to obtain a reliable chemical conclusion. This is, however, not a feasible approach in most studies because it is a time‐consuming procedure. Therefore, we provide the first comprehensive comparison of modern bonding analysis methods to reveal their informative value. The element−oxygen bond of neutral H_nXOH model compounds (X=Li, Be, B, C, N, O, F, Na, Mg, Al, Si, P, S, Cl) is investigated with a selection of different bond analysis tools, which may be assigned into three different categories: i) real space bonding indicators (quantum theory of atoms in molecules (QTAIM), the electron localizability indicator (ELI‐D), and the Raub–Jansen index), ii) orbital‐based descriptors (natural bond orbitals (NBO), natural resonance theory (NRT), and valence bond (VB) calculations), and iii) energy analysis methods (energy decomposition analysis (EDA) and the Q‐analysis). Besides gaining a deep insight into the nature of the element−oxygen bond across the periodic table, this systematic investigation allows us to get an impression on how well these tools complement each other. Ionic, highly polarized, polarized covalent, and charge‐shift bonds are discerned from each other.

中文翻译：

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多种债券分析方法，一个答案？氢氧化物HnXOH的元素-氧键研究

有各种各样的键合分析工具，旨在从分子波函数中提取有关键合情况的信息。由于这些方法都不能完全描述其键合的所有复杂性，因此有必要考虑平衡选择补充分析方法以获得可靠的化学结论。但是，这在大多数研究中都不可行，因为这是一个耗时的过程。因此，我们提供了对现代键合分析方法的首次全面比较，以揭示它们的信息价值。中性H _n的元素氧键XOH模型化合物（X = Li，Be，B，C，N，O，F，Na，Mg，Al，Si，P，S，Cl）通过选择不同的键分析工具进行研究，可将其分配给三种不同的类别：i）实空间键指示剂（分子中原子的量子理论（QTAIM），电子可定位性指示剂（ELI-D）和Raub-Jansen指数），ii）基于轨道的描述符（自然键轨道（ NBO），自然共振理论（NRT）和价键（VB）计算），以及iii）能量分析方法（能量分解分析（EDA）和Q分析）。除了深入了解整个元素周期表中元素-氧键的性质外，这项系统的研究还使我们对这些工具之间的互补程度印象深刻。离子，高度极化，极化共价，