Assessment of Contemporary Theoretical Methods for Bond Dissociation Enthalpies
文献类型：期刊论文
| 作者 | Fan, Hong-jun2; Li, Lu1,2; Hu, Hao-quan1 |
| 刊名 | CHINESE JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2016-08-01 |
| 卷号 | 29期号:4页码:453-461 |
| 关键词 | Bond Dissociation Enthalpies Density Functional Theory Double-hybrid Density Functional Theory High-level Composite Methods |
| ISSN号 | 1674-0068 |
| DOI | 10.1063/1674-0068/29/cjcp1512266 |
| 文献子类 | Article |
| 英文摘要 | The density functional theory (DFT) is the most popular method for evaluating bond dissociation enthalpies (BDEs) of most molecules. Thus, we are committed to looking for alternative methods that can balance the computational cost and higher precision to the best for large systems. The performance of DFT, double-hybrid DFT, and high-level composite methods are examined. The tested sets contain monocyclic and polycyclic aromatic molecules, branched hydrocarbons, small inorganic molecules, etc. The results show that the mPW2PLYP and G4MP2 methods achieve reasonable agreement with the benchmark values for most tested molecules, and the mean absolute deviations are 2.43 and 1.96 kcal/mol after excluding the BDEs of branched hydrocarbons. We recommend the G4MP2 is the most appropriate method for small systems (atoms number <= 20); the double-hybrid DFT methods are advised for large aromatic molecules in medium size (20 <= atoms number <= 50), and the double-hybrid DFT methods with empirical dispersion correction are recommended for long-chain and branched hydrocarbons in the same size scope; the DFT methods are advised to apply for large systems (atoms number >= 50), and the M06-2X and B3P86 methods are also favorable. Moreover, the differences of optimized geometry of different methods are discussed and the effects of basis sets for various methods are investigated. |
| WOS关键词 | RADICAL STABILIZATION ENERGIES ; POLYCYCLIC AROMATIC-HYDROCARBONS ; DENSITY-FUNCTIONAL THEORY ; HOMOLYTIC C-H ; AB-INITIO ; N-H ; BASIS-SETS ; ORGANIC-MOLECULES ; METHYL RADICALS ; COKE FORMATION |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000383114400008 |
| 出版者 | CHINESE PHYSICAL SOC |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/170198]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 通讯作者 | Fan, Hong-jun; Hu, Hao-quan |
| 作者单位 | 1.Dalian Univ Technol, State Key Lab Fine Chem, Inst Coal Chem Engn, Sch Chem Engn, Dalian 116024, Peoples R China 2.Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian Inst Chem Phys, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Fan, Hong-jun,Li, Lu,Hu, Hao-quan. Assessment of Contemporary Theoretical Methods for Bond Dissociation Enthalpies[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2016,29(4):453-461. |
| APA | Fan, Hong-jun,Li, Lu,&Hu, Hao-quan.(2016).Assessment of Contemporary Theoretical Methods for Bond Dissociation Enthalpies.CHINESE JOURNAL OF CHEMICAL PHYSICS,29(4),453-461. |
| MLA | Fan, Hong-jun,et al."Assessment of Contemporary Theoretical Methods for Bond Dissociation Enthalpies".CHINESE JOURNAL OF CHEMICAL PHYSICS 29.4(2016):453-461. |
入库方式： OAI收割
来源：大连化学物理研究所
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