Comparison of Structures of Solids used in the Cambridge Structure Prediction test HoF Errors: < 2 kcal/mol   < 5 kcal/mol   < 10 kcal/mol   < 20 kcal/mol   < 50 kcal/mol.   Geometries: 0: good, 100: bad

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

(All solids - Periodic Table - Home - PM7 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.) 

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7        PM6        PM7    PM6
     1   (JSmol)                20.1       20.0       10.7    9.1  I (XULDUD01)
     2   (JSmol)                -0.1        9.4        9.2   21.3  II (GUFJOG)
     3   (JSmol)              -194.4     -142.8       11.4   17.5  III (QAMTAZ)
     4   (JSmol)              -127.6     -120.1       15.0   20.2  IV (BOQQUT01)
     5   (JSmol)               -86.6      -81.6       15.6   19.6  V (BOQWIN)
     6   (JSmol)               -66.8      -40.1       14.9   13.0  VI (UJIRIO01)
     7   (JSmol)               -30.4      -23.2       21.3   37.8  VII Propane (JAYDUI)
     8   (JSmol)              -107.0      -96.0       13.1   19.9  VIII Hydantoin (PAHYON01)
     9   (JSmol)                18.0       -3.0       14.6   18.0  IX (XATMIP)
    10   (JSmol)               -70.4      -55.1       12.8   12.1  X (HAMTIZ01)
    11   (JSmol)                 3.7        8.4       25.3   24.9  XI Azetidine (XATMOV)
    12   (JSmol)               -26.6      -19.9       17.1   30.4  XII Acrolein
    13   (JSmol)               -53.0      -37.6       16.0   18.1  XIII 1,3-dibromo-2-chloro-5-fluorobenzene
    14   (JSmol)                47.0       59.2       16.7   12.6  XIV N-(Dimethylthiocarbamoyl)benzothiazole-2-thione
    15   (JSmol)              -101.5      -67.9       14.2   16.8  XV 2-amino-4-methylpyrimidine and 2-methylbenzoic acid
    16   (JSmol)                27.4       37.8       11.9   12.5  XVI 2-Diazo-3,5-cyclohexadiene-1-one
    17   (JSmol)               -31.3       -1.5       15.0   14.7  XVII 1,2-Dichloro-4,5-dinitrobenzene
    18   (JSmol)               -84.6      -69.2       11.2   15.4  XVIII (1-((4-Chlorophenyl)sulfonyl)-2-oxopropylidene)diazenium
    19   (JSmol)               -73.9      -63.9       14.9   40.0  XIX 1,8-Naphthyridinium fumarate
    20   (JSmol)              -125.2      -96.9       10.9   18.9  XX Benzyl-(4-(4-methyl-5-(p-tolylsulfonyl)-1,3-thiazol-2-yl)phenyl)carbamate
    21   (JSmol)              -304.1     -276.9       13.2   13.7  XXI form 3 Gallic acid monohydrate
    22   (JSmol)              -313.6     -277.0       22.0   21.4  XXI form 4 Gallic acid monohydrate