Ab initio G4 calculations have been performed to investigate the singlet-triplet gap in a series of 66 simple carbenes. Energies and geometries were analyzed. An additive model has been explored that include four interaction terms. An abnormal behavior of the cyano group has been found. The ¹³C absolute shieldings of the carbenic carbon atom were calculated at the GIAO/B3LYP/6-311++G(d,p).

中文翻译：

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LFER分析一系列六十六个卡宾中的单重态-三重态的间隙

已经进行了从头算G4的计算，以研究一系列66种简单卡宾的单线态-三重态间隙。能量和几何形状进行了分析。已经探索了包括四个交互项的加性模型。已发现氰基的异常行为。在GIAO / B3LYP / 6-311 ++ G（d，p）处计算出碳原子的¹³ C绝对屏蔽。