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Table 5 Accuracy of dissociation energies predicted by ASNN, RF and calculated by PM6 (against B3LYP-calculated BDEs) for different types of bonds a,b

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

  PM6 RF ASNN
RMSD Max Error MAD R 2 RMSD Max error MAD R 2 RMSD Max error MAD R 2
C-C 21.38 49.57 19.27 0.806 6.64 23.83 4.69 0.907 5.47 22.95 3.72 0.938
C-H 18.06 35.48 17.15 0.869 3.77 19.79 2.34 0.942 3.68 22.64 2.20 0.944
C-N 17.30 39.60 15.10 0.919 8.52 26.15 5.87 0.928 6.70 17.33 5.02 0.955
C-O 13.97 24.54 12.45 0.969 6.73 21.10 4.96 0.971 5.42 16.67 3.87 0.979
C-S 7.78 14.83 6.42 0.881 5.99 14.30 4.53 0.887 4.29 10.46 3.20 0.950
N-H 12.04 20.45 11.03 0.799 8.39 37.07 5.47 0.576 8.31 34.99 5.19 0.586
O-H 10.73 15.45 9.58 0.975 12.35 24.78 9.02 0.704 12.46 22.54 9.53 0.586
N-N 13.06 22.99 10.21 0.779 13.03 21.95 12.14 0.514 10.10 15.12 8.47 0.736
N-O 10.51 18.85 8.72 0.635 5.01 9.11 3.89 0.912 7.58 17.63 5.07 0.827
S-O 25.90 26.04 25.90 1.000 0.69 0.78 0.69 1.000 1.94 2.01 1.94 1.000
  1. a 787 bonds were used for the comparison, from the molecules of the test set that could be calculated with PM6.
  2. b Each line corresponds to a type of bond between atoms of specific elements (all bond orders included).