CORAL: QSPRs of enthalpies of formation of organometallic compounds

Abstract

Available on the Internet the CORAL software gives reasonable good prediction for standard enthalpy of formation for selected organometallic compounds (n = 132). The approach is tested using five random splits of the considered data into the sub-training set (n = 32–49), calibration set (n = 36–51), test set (n = 10–29), and the validation set (n = 22–41). Compounds of the validation set are not involved in building up the models. The average statistical quality of prediction is the following: correlation coefficient ($\overline{R^{2}} )$ $0.991\pm 0.005$ and standard error of estimation ($\overline{s} )$ $22.9 \pm 5.6$ kJ/mol.