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Table 7 Correlations between BDEs calculated at different levels of theory and estimations by PM6 and ASNN a

From: A big data approach to the ultra-fast prediction of DFT-calculated bond energies

  B3LYP/6-311++G(3df,2p)//B3LYP/6-31G(d,p) B3LYP/6-311++G(d,p)//DFTB
  RMSD MAD MaxError R 2 RMSD MAD MaxError R 2
B3LYP/6-311++G(d,p)//DFTB 3.04 1.82 21.41 0.985     
PM6 16.88 15.46 46.03 0.901 17.52 15.98 49.57 0.890
ASNN 5.18 3.38 33.58 0.956 5.16 3.21 34.99 0.954
  1. a 787 bonds were used for the comparison, from the molecules of the test set that could be calculated with all DFT and PM6 methods.