A combinatorial approach was applied to devise a set of reference Si–C–O–H species that is used to derive group‐additivity values (GAVs) for this class of molecules. The reference species include 62 stable single‐bonded, 19 cyclic, and nine double‐bonded Si–C–O–H species. The thermochemistry of these reference species, that is, the standard enthalpy of formation, entropy, and heat capacities covering the temperature range from 298 to 2000 K was obtained from quantum chemical calculations using several composite methods, including G4, G4MP2, and CBSQB3, and the isodesmic reaction approach. To calculate the GAVs from the ab initio based thermochemistry of the compounds in the training set, a multivariable linear regression analysis is performed. The sensitivity of GAVs to the different composite methods is discussed, and thermodynamics properties calculated via group additivity are compared with available ab initio calculated values from the literature.

中文翻译：

---

一组用于预测含氧有机硅烷热化学的加和方法

应用组合方法设计了一组参考Si–C–OH–H物种，用于推导此类分子的基团加和值（GAV）。参考物种包括62个稳定的单键，19个环状和9个双键的Si–OC–H物种。这些参考物质的热化学，即覆盖298至2000 K温度范围的形成，熵和热容的标准焓，是通过使用多种复合方法（包括G4，G4MP2和CBSQB3）进行量子化学计算获得的等电势反应方法。为了从训练集中化合物的从头算起的热化学计算GAV，进行了多变量线性回归分析。讨论了GAV对不同复合方法的敏感性，