Improving the B3LYP bond energies by using the X1 method.
Improving the B3LYP bond energies by using the X1 method.
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DOI：
10.1063/1.2998231
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发表时间：
2008-10
期刊：
影响因子：
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通讯作者：
Jianming Wu;Xin Xu
中科院分区：
文献类型：
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作者：
Jianming Wu;Xin Xu
最近，我们提出了将密度泛函理论方法（B3LYP）与神经网络校正相结合的X1方法，以准确而有效地预测地层热[J]。吴明，徐晓杰，化学。物理学报，2004,22(4):444 - 444。在目前的工作中，我们检查X1性能来计算键能。我们用32个自由基和115个分子建立了142个键解离反应。对于147个生成热和142个键能，B3LYP的平均绝对偏差分别为4.54和6.26 kcal/mol，而X1的误差分别为1.41和2.45 kcal/mol。
Recently, we proposed the X1 method which combines density functional theory method (B3LYP) with a neural network correction for an accurate yet efficient prediction of heats of formation [J. M. Wu and X. Xu, J. Chem. Phys. 127, 214105 (2007)]. In the present work, we examine the X1 performance to calculate bond energies. We use 32 radicals and 115 molecules to set up 142 bond dissociation reactions. For the total of 147 heats of formations and 142 bond energies, B3LYP leads to mean absolute deviations of 4.54 and 6.26 kcal/mol, respectively, while X1 reduces the corresponding errors to 1.41 and 2.45 kcal/mol.