The X1s method for accurate bond dissociation energies.
The X1s method for accurate bond dissociation energies.
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DOI：
10.1002/cphc.201000273
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发表时间：
2010-08
期刊：
影响因子：
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通讯作者：
Jianming Wu;Igor Ying Zhang;Xin Xu
中科院分区：
文献类型：
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作者：
Jianming Wu;Igor Ying Zhang;Xin Xu
在此之前，我们已经提出了结合B3LYP和神经网络校正的X1方法，用于准确而有效的热化学预测。在不支付额外计算成本的情况下，X1将B3LYP对一组92个键离解能（BDEs）的平均绝对偏差（MAD）从5.5降低到2.4 kcal mol（-1）。在这项工作中，我们扩展了X1并提出了X1s方法，通过将原子化过程中从分子到原子的自旋变化作为附加描述符。X1s进一步降低了BDEs的MAD至1.4 kcal mol(-1)，从而显示出实质性的改善。
Previously, we have put forward the X1 method that combines B3LYP with neural network correction for an accurate yet efficient prediction of thermochemistry. Without paying additional computational cost, X1 reduces B3LYP's mean absolute deviation (MAD) for a set of 92 bond dissociation energies (BDEs) from 5.5 to 2.4 kcal mol(-1). In this work, we extend X1 and propose the X1s method by including the spin change from molecules to atoms during atomization as an additional descriptor. X1s further reduces the MAD for BDEs to 1.4 kcal mol(-1), thus showing substantial improvement.