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	The X1 method for accurate and efficient prediction of heats of formation
	Wu, Jianming ; Xu, Xin ; Xu X(徐昕)
	2007-12
英文摘要	We propose the X1 method which combines the density functional theory method with a neural network (NN) correction for an accurate yet efficient prediction of heats of formation. It calculates the final energy by using B3LYP/6-311+G(3df,2p) at the B3LYP/6-311+G(d,p) optimized geometry to obtain the B3LYP standard heats of formation at 298 K with the unscaled zero-point energy and thermal corrections at the latter basis set. The NN parameters cover 15 elements of H, Li, Be, B, C, N, O, F, Na, Mg, Al, Si, P, S, and Cl. The performance of X1 is close to the Gn theories, giving a mean absolute deviation of 1.43 kcal/mol for the G3/99 set of 223 molecules up to 10 nonhydrogen atoms and 1.48 kcal/mol for the X1/07 set of 393 molecules up to 32 nonhydrogen atoms.
语种	英语
出版者	AMER INST PHYSICS
内容类型	期刊论文
源URL	[http://dx.doi.org/doi:10.1063/1.2800018]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Wu, Jianming,Xu, Xin,Xu X. The X1 method for accurate and efficient prediction of heats of formation[J],2007.
APA	Wu, Jianming,Xu, Xin,&徐昕.(2007).The X1 method for accurate and efficient prediction of heats of formation..
MLA	Wu, Jianming,et al."The X1 method for accurate and efficient prediction of heats of formation".(2007).

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