TY - JOUR
T1 - Linear regression correction to first principle theoretical calculations - Improved descriptors and enlarged training set
AU - Duan, Xue Mei
AU - Li, Zhen Hua
AU - Hu, Hai Rong
AU - Song, Guo Liang
AU - Wang, Wen Ning
AU - Chen, Guan Hua
AU - Fan, Kang Nian
N1 - Funding Information:
This work was supported by the National Natural Science Foundation of China Grant Nos. (20273015 and 20433030) and the Natural Science Foundation of Shanghai Science and Technology Committee Grant No. (02DJ14023).
PY - 2005/6/30
Y1 - 2005/6/30
N2 - 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, 12.4 kcal/mol to 7.3, 3.3, 2.7 kcal/mol for the HF/6-31G(d), B3LYP/6-31G(d), and B3LYP/6-311G(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.
AB - 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, 12.4 kcal/mol to 7.3, 3.3, 2.7 kcal/mol for the HF/6-31G(d), B3LYP/6-31G(d), and B3LYP/6-311G(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.
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U2 - 10.1016/j.cplett.2005.04.110
DO - 10.1016/j.cplett.2005.04.110
M3 - Article
AN - SCOPUS:20444470091
SN - 0009-2614
VL - 409
SP - 315
EP - 321
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -