Reaction Enthalpies Using the Neural-Network Based X1 Approach: The Important Choice of Input Descriptors
The Journal of Physical Chemistry A (Impact Factor: 2.77). 01/2009; 113:3285. DOI:10.1021/jp9002005
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ABSTRACT: 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.ChemPhysChem 08/2010; 11(12):2561-7. · 3.35 Impact Factor
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