Time stamp: Thu Mar 11 08:55:06 2021

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   2.059      26.837      12.085       XVII 1,2-Dichloro-4,5-dinitrobenzene
   2.517   2.969   2.870      17.958      14.025       XIII 1,3-dibromo-2-chloro-5-fluorobenzene
   1.528   1.688   1.540      10.471       0.785       X (HAMTIZ01)
   1.301   1.421   1.362       9.224       4.689       XV 2-amino-4-methylpyrimidine and 2-methylbenzoic acid
   1.639   1.783   1.804       8.786      10.067       XXI form 4 Gallic acid monohydrate
   1.148   1.247   1.258       8.624       9.582       XII Acrolein
   1.328   1.442   1.147       8.584     -13.630       III (QAMTAZ)
   1.566   1.693   1.553       8.110      -0.830       XVIII (1-((4-Chlorophenyl)sulfonyl)-2-oxopropylidene)diazenium
   0.803   0.864   0.786       7.597      -2.117       VII Propane (JAYDUI)
   1.411   1.507   1.405       6.804      -0.425       VI (UJIRIO01)
   1.411   1.497   1.498       6.095       6.166       XX Benzyl-(4-(4-methyl-5-(p-tolylsulfonyl)-1,3-thiazol-2-yl)phenyl)carbamate
   1.480   1.559   1.436       5.338      -2.973       XIX 1,8-Naphthyridinium fumarate
   1.669   1.740   1.689       4.254       1.198       VIII Hydantoin (PAHYON01)
   1.324   1.379   1.309       4.154      -1.133       I (XULDUD01)
   1.647   1.706   1.692       3.582       2.732       XXI form 3 Gallic acid monohydrate
   1.385   1.432   1.344       3.394      -2.960       XVI 2-Diazo-3,5-cyclohexadiene-1-one
   1.606   1.660   1.681       3.362       4.670       V (BOQWIN)
   1.007   1.038   1.030       3.078       2.284       XI Azetidine (XATMOV)
   1.338   1.337   1.433      -0.075       7.100       IV (BOQQUT01)
   2.309   2.256   2.524      -2.295       9.311       IX (XATMIP)
   1.489   1.451   1.399      -2.552      -6.044       II (GUFJOG)
   1.479   1.364   1.403      -7.776      -5.139       XIV N-(Dimethylthiocarbamoyl)benzothiazole-2-thione