Time stamp: Thu Mar 11 08:55:16 2021

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

(All solids - Periodic Table - Home - PM7 and PM6-D3H4 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: 21.31 kcal/mol, for   3 solids; geometries: 17.85 for 11 solids 
                           PM6_D3H4 HoF: 30.59 kcal/mol;                 geometries: 21.74

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7    PM6-D3H4       PM7 PM6-D3H4

     1 (JSmol) -303.8      -321.9     -326.8       19.3   26.7   Glucose (GLUCSA)
     2 (JSmol)              -642.5     -643.6       12.7   15.2   beta-Maltose monohydrate (MALTOS11)
     3 (JSmol) -530.9      -559.2     -575.4       18.8   18.0   Sucrose (SUCROS01)
     4 (JSmol)              -318.5     -319.4       26.2   29.8   alpha-Lactose monohydrate (LACTOS10)
     5 (JSmol) -302.5      -320.0     -326.8       27.1   30.0   beta-D-Fructose (FRUCTO11)
     6 (JSmol)              -313.3     -322.4       20.7   43.2   beta-D-Galactose (BDGLOS01)
     7 (JSmol)              -562.4     -584.2       21.6   19.8   beta-Cellobiose (CELLOB04)
     8 (JSmol)              -241.7     -250.2       11.6   12.1   Cellulose 1 alpha (ja037055wsi20030711 112804)
     9 (JSmol)              -238.2     -245.0        9.7   11.9   Cellulose 1 beta (ja0257319 s1)
    10 (JSmol)              -240.0     -249.5       19.1   21.5   Alpha-Chitin
    11 (JSmol)              -240.0     -257.2        9.6   10.8   alpha-Chitin (SUSGIW)