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The annual normalized mean error (NME) was in the range of 36 70% normalized mean error for all HAPs except for acrolein (>70%).
It is found that the accuracy for the first moment is excellent (5% error), and mean error for rest of the moments is within 25%.
For the thirty-seven cerium III) complexes and thirty-nine erbium III) complexes considered, the Sparkle/AM1 unsigned mean error, for all interatomic distances between the Ln III) ion and the ligand atoms of the first sphere of coordination, is 0.08 and 0.06 Å, a level of accuracy comparable to present day ab initio/ECP geometries, while being hundreds of times faster.
For the 30 complexes of the test set, the Sparkle/AM1 unsigned mean error, for all interatomic distances between the Dy III) ion and the oxygen or nitrogen ligand atoms of the first sphere of coordination, is 0.07 Å, a level of accuracy useful for luminescent complex design.
For the 15 complexes, the Sparkle/AM1 unsigned mean error, for all interatomic distances between the Tm III) ion and the oxygen or nitrogen ligand atoms of the first sphere of coordination, is 0.07 Å, a level of accuracy useful for luminescent complex design.
For the same 15 complexes previously used, the Sparkle/PM3 unsigned mean error, for all interatomic distances between the Tm III) ion and the directly coordinating oxygen or nitrogen atoms, is 0.08 Å, a level of accuracy equivalent to the Sparkle/AM1 figure of 0.07 Å, as well as to results from present day ab initio effective core potential calculations.
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The mean errors for gain, symmetry, and phase were 0.81, 17.35, and 2.74, respectively.
In this paper, large prediction errors mean errors for which absolute values of [Prediction error] are large.
In this case of cross-validation, for K parameter the best-fitting model of semivariogram models is the exponential with a 0.00220342 standardized mean errors for K.
Table 2 shows the relative mean errors for delay spread prediction, with respect to the measured delay spread value in each location.
The condition number and mean errors for this subject were within normal limits.
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