Time stamp: Sun Jul 12 17:26:47 2020

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: 16.90 kcal/mol, for   3 solids; geometries: 17.92 for 11 solids 
                           PM6_D3H4 HoF: 31.22 kcal/mol;                 geometries: 21.95 

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7    PM6-D3H4       PM7 PM6-D3H4 
     1  (JSmol)  -303.8      -320.0     -327.7       19.5   27.4   Glucose (GLUCSA)
     2  (JSmol)              -641.2     -642.4       12.7   14.7   beta-Maltose monohydrate (MALTOS11)
     3  (JSmol)  -530.9      -552.1     -576.5       19.0   17.8   Sucrose (SUCROS01)
     4  (JSmol)              -315.0     -319.6       26.3   29.5   alpha-Lactose monohydrate (LACTOS10)
     5  (JSmol)  -302.5      -315.8     -326.7       27.6   29.8   beta-D-Fructose (FRUCTO11)
     6  (JSmol)              -308.1     -323.3       20.8   43.1   beta-D-Galactose (BDGLOS01)
     7  (JSmol)              -561.4     -585.1       21.7   19.6   beta-Cellobiose (CELLOB04)
     8  (JSmol)              -241.5     -250.3       11.6   11.1   Cellulose 1 alpha (ja037055wsi20030711 112804)
     9  (JSmol)              -234.6     -244.9        9.8   11.9   Cellulose 1 beta (ja0257319 s1)
    10  (JSmol)              -239.3     -248.7       19.1   22.2   Alpha-Chitin
    11  (JSmol)              -239.3     -254.9        9.0   14.3   alpha-Chitin (SUSGIW)