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. 2023 Feb 23;19(6):1888–1897. doi: 10.1021/acs.jctc.2c00914

Table 2. Model Prediction Errors for Reference DFT Properties.

  training set test set
valence width, s (a0) 0.003 0.003
charge, q (e) 0.02 0.02
polarizability, αmol (a03) 2.98 2.96