Accurate prediction of bond dissociation energies of large n-alkanes using ONIOM-CCSD(T)/CBS methods
Publication in refereed journal

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摘要Accurate determination of the bond dissociation energies (BDEs) of large alkanes is desirable but practically impossible due to the expensive cost of high-level ab initio methods. We developed a two-layer ONIOM-CCSD(T)/CBS method which treats the high layer with CCSD(T) method and the low layer with DFT method, respectively. The accuracy of this method was validated by comparing the calculated BDEs of n-hexane with that obtained at the CCSD(T)-F12b/aug-cc-pVTZ level of theory. On this basis, the C-C BDEs of C6-C20 n-alkanes were calculated systematically using the ONIOM [CCSD(T)/CBS(D-T):M06-2x/6-311++G(d,p)] method, showing a good agreement with the data available in the literature.
出版社接受日期20.03.2018
著者Junjun Wu, Hongbo Ning, Liuhao Ma, Wei Ren
期刊名稱Chemical Physics Letters
出版年份2018
月份5
卷號699
出版社Elsevier
頁次139 - 145
國際標準期刊號0009-2614
電子國際標準期刊號1873-4448
語言美式英語

上次更新時間 2021-14-05 於 23:55