Efficient estimation of the enthalpies of formation for closed-shell organic compounds via atom-equivalent-type computational schemes and with the use of different local coupled-cluster with single, double, and perturbative triple excitation (CCSD(T)) approximations was investigated. Detailed analysis of established sources of uncertainty, inclusive of contributions beyond frozen-core CCSD(T) and errors due to local CCSD(T) approximations and zero-point energy anharmonicity, suggests the lower limit of about 2 kJ·mol^–1 for the expanded uncertainty of the proposed estimation framework. Among the tested computational schemes, the best-performing cases demonstrate expanded uncertainty of about 2.5 kJ·mol^–1, based on the analysis against 44 critically evaluated experimental values. Computational efficiency, accuracy commensurable with that of a typical experiment, and absence of the need for auxiliary reactions and additional experimental data offer unprecedented advantages for practical use, such as prompt validation of existing measurements and estimation of missing values, as well as resolution of experimental conflicts. The utility of the proposed methodology was demonstrated using a representative sample of the most recent experimental measurements.

中文翻译：

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用局部耦合簇方法有效估计闭壳有机化合物的生成焓

研究了通过原子当量型计算方案并使用具有单、双和微扰三重激发（CCSD(T)）近似的不同局部耦合团簇来有效估计闭壳有机化合物的生成焓。对已确定的不确定性来源的详细分析，包括超出冻结核心 CCSD(T) 的贡献以及由于局部 CCSD(T) 近似和零点能量非谐性引起的误差，表明了约 2 kJ·mol ^–1的下限拟议估计框架的不确定性扩大。根据对 44 个经过严格评估的实验值的分析，在测试的计算方案中，性能最佳的情况显示出约 2.5 kJ·mol ^{–1的扩展不确定性。}计算效率、与典型实验相当的精度以及不需要辅助反应和额外的实验数据为实际应用提供了前所未有的优势，例如立即验证现有测量和估计缺失值，以及实验分辨率冲突。使用最新实验测量的代表性样本证明了所提出方法的实用性。