Time stamp: Sun Jul 12 17:26:48 2020

Comparison of Structures of Water-ion Solids 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

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7    PM6-D3H4       PM7 PM6-D3H4 
     1  (JSmol)              -188.4     -178.3       57.1   54.0   Hydrogen chloride dihydrate (ICSD 15353)
     2  (JSmol)              -147.2     -164.4       22.5   47.5   Hydrogen bromide dihydrate (HBr (H2O)2) (ICSD 34105)
     3  (JSmol)              -649.9     -638.0       13.3   30.3   Phosphoric acid hemihydrate ((H3PO4)2 H2O) (ICSD 2096)
     4  (JSmol)              -189.5     -153.5       30.7   49.9   Rubidium hydroxide hydrate (RbOH (H2O)) (ICSD 47115)
     5  (JSmol)              -484.3     -437.8       50.9   57.7   Hydrogen chloride hexahydrate (H9O4(+) Cl(-) 2(H2O)) (ICSD 2235)
     6  (JSmol)              -162.9     -148.9       35.0   89.7   Potassium hydroxide hydrate (KOH (H2O)) (ICSD 47114)
     7  (JSmol)              -162.6     -143.4       36.6   86.7   Potassium hydroxide hydrate (KOH H2O) (ICSD 1706151)
     8  (JSmol)              -846.3    -1120.4       29.9   65.2   Barium hydroxide octahydrate (BaO10H18)
     9  (JSmol)              -284.9     -271.3       32.6   28.2   Sulfuric acid hydrate (H2SO4 (H2O)) (ICSD 1413417)
    10  (JSmol)             -3315.6    -2634.3        5.2   24.7   Keggin Dodecatungstophosphoric acid hexahydrate ((H5 O2)3 P W12 O40)
    11  (JSmol)              -287.4     -268.0       40.1   31.9   Nitric acid trihydrate (HNO3 (H2O)3) (ICSD 1902)
    12  (JSmol)              -290.3     -261.6       37.1   37.3   Perchloric acid trihydrate (HClO4 (H2O)3) (ICSD 27248)
    13  (JSmol)             -1481.5    -1154.4       19.6   46.4   Dodecahydroxo-dodecatungstate henicosahydrate (W4O21H18)
    14  (JSmol)              -516.8     -465.8       22.3   11.4   Sulfuric acid tetrahydrate (H2SO4 4(H2O)) (ICSD 2783)
    15  (JSmol)              -171.5     -171.4       19.3   36.0   Cesium hydroxide hydrate (CsOH H2O) (ICSD 280909)
    16  (JSmol)              -844.4     -843.3       24.8   27.7   Hydroxonium 18-Crown-6 clathrate hexafluorotantalate (SINSEO)
    17  (JSmol)              -144.1     -134.5       50.1   60.1   Oxonium perchlorate (H3O(+) ClO4(-)) (ICSD 23866)
    18  (JSmol)              -804.5     -693.0       18.8   44.5   18-Crown-6-oxonium hexafluoroniobate (SINSAK)
    19  (JSmol)              -635.0     -538.6       22.5   25.1   Aqua-chloro-(15-crown-5)-iron(ii) oxonium tetrachloro-iron(ii) monohydrate (XEQGUV)
    20  (JSmol)              -445.1     -440.3       26.7   25.5   Oxonium hexafluoroarsenate(V) (AsF6 (H3O)) (ICSD 61236)
    21  (JSmol)              -550.6     -564.0       18.3   79.1   Oxonium aqua-tetrabromo-oxo-molybdenum 18-crown-6 (KUZTII)
    22  (JSmol)              -622.0     -614.6       19.3   26.1   18-Crown-6 hydroxonium clathrate aqua-oxo-tetrachloro-molybdenum (JOKGOF01)
    23  (JSmol)             -1065.0    -1097.1       15.9   16.5   (Perfluoroisopropyl)oxonium (mu-2-fluoro)-bis(pentafluoro-antimonate) (GOBDEG)
    24  (JSmol)              -125.7     -134.6       29.4   31.4   Oxonium nitrate (H3O NO3) (ICSD 1900)
    25  (JSmol)              -663.9     -643.7       14.4   15.6   18-Crown-6 oxonium clathrate aqua-pentachloro-titanium (SEPJEC)
    26  (JSmol)              -572.1     -559.9       24.7   22.8   18-Crown-6 hydroxonium clathrate aqua-oxo-tetrabromo-tungsten (NANQEY)
    27  (JSmol)              -617.1     -555.5       13.5   15.9   18-Crown-6 oxonium hexachloro-tantalum(v) (TEDYUW)
    28  (JSmol)               -16.2      -14.6        9.2   13.4   bis(Triethylammonium) dioxonium octacyano-molybdenum(iv) (TEAMOC)