Time stamp: Sun Jul 12 17:26:44 2020 Comparison of Structures of Solids used in the Cambridge Structure Prediction test

Comparison of Structures of Solids used in the Crystal Structure Prediction blind test

(All solids - Periodic Table - Home - PM7 and PM6-D3H4 Accuracy - Manual)

(In the CSP blind test, the contestants did not have access to the X-ray structure. For this work, the starting point for the calculated structures was the X-ray structure.)

      Comparison of Densities in order of error in PM7

    Ref     PM7   PM6-D3H4   PM7%err   PM6-D3H4%err      Data-set name
   1.837   2.330   2.058      26.837      12.030       XVII 1,2-Dichloro-4,5-dinitrobenzene
   2.517   2.970   2.870      17.998      14.025       XIII 1,3-dibromo-2-chloro-5-fluorobenzene
   1.528   1.692   1.539      10.733       0.720       X (HAMTIZ01)
   1.301   1.423   1.364       9.377       4.842       XV 2-amino-4-methylpyrimidine and 2-methylbenzoic acid
   1.639   1.783   1.763       8.786       7.566       XXI form 4 Gallic acid monohydrate
   1.328   1.444   1.217       8.735      -8.358       III (QAMTAZ)
   0.803   0.873   0.791       8.717      -1.494       VII Propane (JAYDUI)
   1.148   1.248   1.259       8.711       9.669       XII Acrolein
   1.566   1.693   1.553       8.110      -0.830       XVIII (1-((4-Chlorophenyl)sulfonyl)-2-oxopropylidene)diazenium
   1.411   1.508   1.405       6.875      -0.425       VI (UJIRIO01)
   1.411   1.505   1.499       6.662       6.237       XX Benzyl-(4-(4-methyl-5-(p-tolylsulfonyl)-1,3-thiazol-2-yl)phenyl)carbamate
   1.480   1.561   1.436       5.473      -2.973       XIX 1,8-Naphthyridinium fumarate
   1.669   1.756   1.683       5.213       0.839       VIII Hydantoin (PAHYON01)
   1.324   1.379   1.319       4.154      -0.378       I (XULDUD01)
   1.007   1.042   1.013       3.476       0.596       XI Azetidine (XATMOV)
   1.385   1.432   1.344       3.394      -2.960       XVI 2-Diazo-3,5-cyclohexadiene-1-one
   1.606   1.660   1.680       3.362       4.608       V (BOQWIN)
   1.647   1.696   1.654       2.975       0.425       XXI form 3 Gallic acid monohydrate
   1.338   1.337   1.444      -0.075       7.922       IV (BOQQUT01)
   1.489   1.467   1.409      -1.478      -5.373       II (GUFJOG)
   2.309   2.256   2.527      -2.295       9.441       IX (XATMIP)
   1.479   1.364   1.411      -7.776      -4.598       XIV N-(Dimethylthiocarbamoyl)benzothiazole-2-thione