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. 2018 Dec 7;3(12):16899–16915. doi: 10.1021/acsomega.8b02213

Table 1. MAD, RMSD, and MAX of RMSD of Atomic Position Values of Heavy Atoms (Å) for DFTB2 and DFTB3 vs Optimized B3LYP Geometries.

  method
  DFTB2 DFTB3 DFTB2-PCM DFTB3-PCM
MAD 0.07 0.07 0.07 0.08
RMSD 0.07 0.08 0.07 0.09
MAX 0.17 0.18 0.22 0.33