bond enthalpy

基本解释

Compared with experimental data of bond enthalpy, the calculated results by DFT coincide well.
比较键焓计算的数据与相应的实验数据，发现DFT计算结果与实验结果吻合得较好；
After extending the cleaving-redeformation model for estimating the bond energies, a method for estimating the enthalpy changes of forming carbene has been put forward.
本文推广了计算化学键能的劈裂更变模型，提出了一种估算生成卡宾的焓变的方法。
With Pauling bond enthalpy, a thermodynamic estimation method was proposed. The calculation result shows that the reaction may occur on thermodynamics, and is an exothermic reaction.
结合鲍林键焓假设，提出了一种热力学估算方法，计算结果表明，该反应热力学上可能发生，且是一个放热反应。
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