B3LYP-SVM METHOD FOR THE ESTIMATION OF MOLECULAR ENTHALPIES OF FORMATION

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Abstract

Support vector machine (SVM) is used to predict the enthalpies of formation at 298 K [Formula: see text] for 261 molecules based on B3LYP/6-311g (3df,2p) results. With data randomly separated into two parts: 195 for training set and 66 for test set, the resulting mean absolute deviation (MAD) and maximum deviation (MD) for training set are 1.51 kcal/mol and 9.23 kcal/mol (correlation coefficient R = 0.9995), and for test set they become to 1.78 kcal/mol and 7.31 kcal/mol (R = 0.9990). The result is improved according to G2 method.

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