Comparison of Structures of Saccharides Predicted using PM7 with X-Ray

(All solids - Periodic Table - Home - PM7 Accuracy - Manual)

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

 Average unsigned error in PM7 HoF:18.66 kcal/mol, for   3 solids; geometries: 15.67 for 11 solids 
                           PM6 HoF: 2.86 kcal/mol;                 geometries: 21.84

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7        PM6        PM7    PM6

     1 (JSmol) -303.8      -319.2     -300.7     10.1   21.5  Glucose (GLUCSA)
     2 (JSmol)              -640.0     -598.0     10.0   14.4  beta-Maltose monohydrate (MALTOS11)
     3 (JSmol) -530.9      -557.1     -535.8     18.2   20.2  Sucrose (SUCROS01)
     4 (JSmol)              -317.0     -298.4     20.6   29.3  alpha-Lactose monohydrate (LACTOS10)
     5 (JSmol) -302.5      -316.9     -301.9     24.9   31.6  beta-D-Fructose (FRUCTO11)
     6 (JSmol)              -312.6     -296.5     18.4   39.1  beta-D-Galactose (BDGLOS01)
     7 (JSmol)              -560.7     -530.5     19.2   21.1  beta-Cellobiose (CELLOB04)
     8 (JSmol)              -243.1     -232.0      6.6   11.4  Cellulose 1 alpha (ja037055wsi20030711 112804)
     9 (JSmol)              -236.0     -230.0     14.9   10.5  Cellulose 1 beta (ja0257319 s1)
    10 (JSmol)              -240.7     -239.9     19.1   24.3  Alpha-Chitin
    11 (JSmol)              -239.6     -242.4     10.4   16.9  alpha-Chitin (SUSGIW)