Many chemical investigations are supported by routine calculations of molecular structures, reaction energies, barrier heights, and spectroscopic properties. Most of these quantum-chemical calculations apply various combinations of DFT-based methods. This Scientific Perspective provides best-practice protocols and guidance in the choice of robust method combinations to deal with many day-to-day challenges in computational chemistry and discusses representative examples.

中文翻译：

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基础分子计算化学的最佳实践 DFT 协议**

分子结构、反应能、势垒高度和光谱特性的常规计算支持许多化学研究。大多数这些量子化学计算都应用了基于 DFT 的方法的各种组合。这一科学观点提供了最佳实践协议和指导，用于选择稳健的方法组合以应对计算化学中的许多日常挑战，并讨论了代表性示例。