Journal of Cheminformatics

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

^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.

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ISSN: 1758-2946

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