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

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(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.) HoF Errors: < 2 kcal/mol   < 5 kcal/mol   < 10 kcal/mol   < 20 kcal/mol   < 50 kcal/mol.   Geometries: 0: good, 100: bad

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7    PM6-D3H4       PM7 PM6-D3H4 
     1  (JSmol)                20.8       14.4       10.9   10.0   I (XULDUD01)
     2  (JSmol)                -1.0       -2.9        9.9   20.8   II (GUFJOG)
     3  (JSmol)              -198.2     -186.8       16.2   23.5   III (QAMTAZ)
     4  (JSmol)              -125.6     -124.2       15.0   19.9   IV (BOQQUT01)
     5  (JSmol)               -85.5      -81.5       25.8   20.1   V (BOQWIN)
     6  (JSmol)               -69.1      -65.0       26.5   16.3   VI (UJIRIO01)
     7  (JSmol)               -30.7      -14.6       25.1   36.1   VII Propane (JAYDUI)
     8  (JSmol)              -109.0     -107.8       17.9   20.9   VIII Hydantoin (PAHYON01)
     9  (JSmol)                20.3      -33.1       16.7   18.3   IX (XATMIP)
    10  (JSmol)               -71.2      -66.1       17.0   12.6   X (HAMTIZ01)
    11  (JSmol)                 4.3        7.8       24.9   25.1   XI Azetidine (XATMOV)
    12  (JSmol)               -26.9      -25.2       22.2   31.7   XII Acrolein
    13  (JSmol)               -53.3      -51.2       18.8   18.1   XIII 1,3-dibromo-2-chloro-5-fluorobenzene
    14  (JSmol)                51.3       50.2       15.9   13.6   XIV N-(Dimethylthiocarbamoyl)benzothiazole-2-thione
    15  (JSmol)              -107.9      -87.9       19.1   17.0   XV 2-amino-4-methylpyrimidine and 2-methylbenzoic acid
    16  (JSmol)                28.1       28.5       20.6   12.5   XVI 2-Diazo-3,5-cyclohexadiene-1-one
    17  (JSmol)               -36.9      -18.4       23.7   14.7   XVII 1,2-Dichloro-4,5-dinitrobenzene
    18  (JSmol)               -85.9      -82.6       20.0   16.4   XVIII (1-((4-Chlorophenyl)sulfonyl)-2-oxopropylidene)diazenium
    19  (JSmol)               -75.1      -77.2       44.0   40.8   XIX 1,8-Naphthyridinium fumarate
    20  (JSmol)              -128.3     -133.3       15.2   19.1   XX Benzyl-(4-(4-methyl-5-(p-tolylsulfonyl)-1,3-thiazol-2-yl)phenyl)carbamate
    21  (JSmol)              -302.2     -299.1       15.7   15.0   XXI form 3 Gallic acid monohydrate
    22  (JSmol)              -313.0     -304.3       22.1   22.9   XXI form 4 Gallic acid monohydrate