Premium
Accurate prediction of enthalpies of formation for a large set of organic compounds
Author(s) -
Liu CunXi,
Wang HaiXia,
Li ZeRong,
Zhou ChongWen,
Rao HanBing,
Li XiangYuan
Publication year - 2010
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21550
Subject(s) - standard enthalpy of formation , calibration , chemistry , correlation coefficient , standard enthalpy change of formation , mean squared error , atom (system on chip) , thermodynamics , computational chemistry , set (abstract data type) , quantitative structure–activity relationship , mathematics , computer science , statistics , stereochemistry , physics , programming language , embedded system
Abstract This article describes a multiparameter calibration model, which improves the accuracy of density functional theory (DFT) for the prediction of standard enthalpies of formation for a large set of organic compounds. The model applies atom based, bond based, electronic, and radical environmental correction terms to calibrate the calculated enthalpies of formation at B3LYP/6‐31G(d,p) level by a least‐square method. A diverse data set of 771 closed‐shell compounds and radicals is used to train the model. The leave‐one‐out cross validation squared correlation coefficient q 2 of 0.84 and squared correlation coefficient r 2 of 0.86 for the final model are obtained. The meanabsolute error in enthalpies of formation for the dataset is reduced from 4.9 kcal/mol before calibration to 2.1 kcal/mol after calibration. Five‐fold cross validation is also used to estimate the performance of the calibration model and similar results are obtained. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010