Time stamp: Sun Jul 12 17:28:18 2020 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 19 Cadmium-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray

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Average unsigned error in PM7 HoF: 7.07 kcal/mol, for 12 solids
Average unsigned error in PM6-D3H4 HoF: 97.32 kcal/mol, for 11 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7     PM6-D3H4      PM7 PM6-D3H4 
  1539  (JSmol)     0.0         4.7      -13.9       50.7   74.2   Cadmium (Cd) (ICSD 619641) hcp
  1540  (JSmol)   -93.6       -98.9     -155.5       41.5   19.1   Cadmium chloride (CdCl2)
  1541  (JSmol)              -130.2      -66.7       28.7   54.6   Cadmium dinitrate (Cd(NO3)2) (ICSD 297)
  1542  (JSmol)  -167.4      -150.9     -231.2        4.5    6.1   Cadmium fluoride (CdF2)
  1543  (JSmol)  -134.0      -134.1     -307.7       30.4   98.0   Cadmium hydroxide (Cd(OH)2)
  1544  (JSmol)   -61.8       -38.6      -69.4       65.5   53.5   Cadmium oxide (CdO) (ICSD 620206)
  1545  (JSmol)  -223.1      -240.2     -390.8       14.5   81.4   Cadmium sulfate (CdSO4) (ICSD 100317)
  1546  (JSmol)   -38.7       -39.8      -89.4        5.7    3.7   Greenockite (CdS)
  1547  (JSmol)   -38.7       -39.6      -89.8        7.3    5.3   Hawleyite (CdS)
  1548  (JSmol)  -179.4      -177.5     -165.7       16.1   31.5   Otavite (CdCO3)
  1549  (JSmol)              -363.3     -453.1       24.1   77.1   Potassium catena(tris(mu-2-formato)-cadmium) (CAHMUT)
  1550  (JSmol)              -464.3     -422.3       13.7   22.6   Potassium tris(acetylacetonato)-cadmium(ii) monohydrate (KACCDM)
  1551  (JSmol)              -445.0     -455.4       18.6   43.5   catena-(Imidazolium potassium bis(mu-2-oxalato)-cadmium) (MAZYER)
  1552  (JSmol)              -244.5     -285.9       22.6   18.9   catena-(Potassium (mu-4-2-ethylimidazole-4,5-dicarboxylato)-cadmium(ii)) (KOLXAL)
  1553  (JSmol)              -295.2     -363.4       16.7   47.9   catena-(tris(mu-2-Thiocyanato)-cadmium (18-crown-6)-potassium clathrate) (RAPVAF)
  1554  (JSmol)              -551.0     -701.0       57.3   50.5   bis(15-Crown-5-sodium) bis(tetraselenido)-cadmium (SANBEO)
  1555  (JSmol)   -75.6       -71.7        -.-       34.3    -.-   Cadmium bromide (CdBr2)
  1660  (JSmol)   -22.1       -22.1     -463.5        0.0   48.7   Cadmium telluride (CdTe)
  1739  (JSmol)   -48.6       -38.5      -73.6       20.6   34.5   Cadmium diiodide (CdI2) (ICSD 44791)