Linear regression correction to first principle theoretical calculations - improved descriptors and enlarged training set
文献类型：期刊论文
| 作者 | Duan, XM; Li, ZH; Hu, HR; Song, GL; Wang, WN; Chen, GH; Fan, KN |
| 刊名 | Chemical physics letters
 |
| 出版日期 | 2005-06-30 |
| 卷号 | 409期号:4-6页码:315-321 |
| ISSN号 | 0009-2614 |
| DOI | 10.1016/j.cplett.2005.04.110 |
| 通讯作者 | Fan, kn() |
| 英文摘要 | The linear regression correction previously developed to reduce quantum chemical calculation errors [x.m. duan, g.l. song, z.h. li, x.j. wang, g.h. chen, k.n. fan, j. chem. phys. 121 (2004) 7086] has been further improved by using new descriptors obtained from natural bond orbital analysis and an enlarged training set of 350 organic, inorganic molecules and radicals. the new scheme is better suited for correcting reaction barriers. upon linear regression correction, the mean absolute deviation for the new set decreases from 284.1, 8.2, 12.4kcal/mol to 7.3, 3.3, 2.7kcal/mol for the hf/6-31g(d), b3lyp/6-31g(d), and b3lyp/ 6-31ig(2d,d,p) methods, respectively, and the mean absolute deviation of 12 barrier heights for six hydrogen transfer reactions is reduced from 5.3 to 2.9 kcal/mol for the b3lyp/6-311g(2d,d,p) method. (c) 2005 elsevier b.v. all rights reserved. |
| WOS关键词 | QUADRATIC CONFIGURATION-INTERACTION ; DENSITY-FUNCTIONAL GEOMETRIES ; ZERO-POINT ENERGIES ; GAUSSIAN-2 THEORY ; THERMOCHEMICAL KINETICS ; QUANTUM-CHEMISTRY ; MOLLER-PLESSET ; HARTREE-FOCK ; FREQUENCIES ; ORBITALS |
| WOS研究方向 | Chemistry ; Physics |
| WOS类目 | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| 语种 | 英语 |
| WOS记录号 | WOS:000230221400031 |
| 出版者 | ELSEVIER SCIENCE BV |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2374091 |
| 专题 | 计算机网络信息中心 |
| 通讯作者 | Fan, KN |
| 作者单位 | 1.Fudan Univ, Ctr Chem Phys, Dept Chem, Shanghai Key Lab Mol Catalysis & Innovat Mat, Shanghai 200433, Peoples R China 2.Chinese Acad Sci, Comp Network Informat Ctr, Virtual Lab Computat Chem, Beijing, Peoples R China 3.Univ Hong Kong, Dept Chem, Hong Kong, Hong Kong, Peoples R China |
| 推荐引用方式 GB/T 7714 | Duan, XM,Li, ZH,Hu, HR,et al. Linear regression correction to first principle theoretical calculations - improved descriptors and enlarged training set[J]. Chemical physics letters,2005,409(4-6):315-321. |
| APA | Duan, XM.,Li, ZH.,Hu, HR.,Song, GL.,Wang, WN.,...&Fan, KN.(2005).Linear regression correction to first principle theoretical calculations - improved descriptors and enlarged training set.Chemical physics letters,409(4-6),315-321. |
| MLA | Duan, XM,et al."Linear regression correction to first principle theoretical calculations - improved descriptors and enlarged training set".Chemical physics letters 409.4-6(2005):315-321. |
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