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The homolytic bond dissociation enthalpies (BDE) of various bonds (CH, CC, CO, and OH) for coal based model compounds that are representative of the functionalities present in coal were computed by using a double-hybrid method mPW2PLYP. The BDE for CH, CC, CO, OH cover a range from 111.4 to 81.2kcal/mol, 114.1 to 62.8kcal/mol, 107.6 to 52.6kcal/mol, and 111.2 to 86.6kcal/mol, respectively. The so-called...
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