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Analysis of different computational methods Mean - Overall difference Normality - Distribution of values Outliers - Unusual molecules? Variance - Spread of the data, depends on both distributions. (standard deviation)
Mean of distribution (Approx - 0.03 Å ) Range over which sample distribution is approximately normal Outliers Probability Plot (Normal QQ plot) S.D. 0.020 Å
All bonds* r (MOPAC – GAMESS) / Å * Excludes bonds to Hydrogenc
All bonds* r (MOPAC – GAMESS) / Å Good agreement Nearly normal Outliers S.D. 0.005 Å * Excludes bonds to Hydrogenc
2- Bad molecules and data usually cause outliers Na P O O H H
Mean r (M - G) / Å Standard Error of the Mean / Å All values given to 3 significant figures C N O F S Cl C -0.006 0.020 -0.010 -0.014 -0.040 -0.037 0.000 0.000 0.000 0.001 0.001 0.001 N 0.006 -0.037 -0.055 0.001 0.001 0.009 O -0.087 -0.070 0.004 0.014