Time stamp: Thu Mar 11 08:55:18 2021

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)              -188.2     -178.2       57.0   53.1   Hydrogen chloride dihydrate (ICSD 15353)
     2  (JSmol)              -147.7     -163.7       22.2   47.6   Hydrogen bromide dihydrate (HBr (H2O)2) (ICSD 34105)
     3  (JSmol)              -654.2     -637.9       13.2   30.1   Phosphoric acid hemihydrate ((H3PO4)2 H2O) (ICSD 2096)
     4  (JSmol)              -189.2     -153.5       30.6   50.0   Rubidium hydroxide hydrate (RbOH (H2O)) (ICSD 47115)
     5  (JSmol)              -482.5     -436.6       50.9   58.9   Hydrogen chloride hexahydrate (H9O4(+) Cl(-) 2(H2O)) (ICSD 2235)
     6  (JSmol)              -162.5     -149.2       35.1   89.9   Potassium hydroxide hydrate (KOH (H2O)) (ICSD 47114)
     7  (JSmol)              -162.3     -143.3       36.7   86.7   Potassium hydroxide hydrate (KOH H2O) (ICSD 1706151)
     8  (JSmol)              -847.8    -1120.2       29.4   65.4   Barium hydroxide octahydrate (BaO10H18)
     9  (JSmol)              -283.3     -271.2       32.7   33.2   Sulfuric acid hydrate (H2SO4 (H2O)) (ICSD 1413417)
    10  (JSmol)             -3312.1    -2633.5        5.2   24.8   Keggin Dodecatungstophosphoric acid hexahydrate ((H5 O2)3 P W12 O40)
    11  (JSmol)              -288.0     -265.8       40.1   31.9   Nitric acid trihydrate (HNO3 (H2O)3) (ICSD 1902)
    12  (JSmol)              -292.6     -260.5       37.1   39.1   Perchloric acid trihydrate (HClO4 (H2O)3) (ICSD 27248)
    13  (JSmol)             -1477.9    -1152.6       19.5   45.9   Dodecahydroxo-dodecatungstate henicosahydrate (W4O21H18)
    14  (JSmol)              -513.2     -475.1       22.1   38.3   Sulfuric acid tetrahydrate (H2SO4 4(H2O)) (ICSD 2783)
    15  (JSmol)              -172.2     -171.4       19.3   36.0   Cesium hydroxide hydrate (CsOH H2O) (ICSD 280909)
    16  (JSmol)              -845.5     -843.6       24.8   27.2   Hydroxonium 18-Crown-6 clathrate hexafluorotantalate (SINSEO)
    17  (JSmol)              -145.4     -134.4       49.3   62.0   Oxonium perchlorate (H3O(+) ClO4(-)) (ICSD 23866)
    18  (JSmol)              -806.0     -693.3       18.8   45.4   18-Crown-6-oxonium hexafluoroniobate (SINSAK)
    19  (JSmol)              -634.4     -531.8       22.4   26.9   Aqua-chloro-(15-crown-5)-iron(ii) oxonium tetrachloro-iron(ii) monohydrate (XEQGUV)
    20  (JSmol)              -444.8     -440.2       26.7   25.3   Oxonium hexafluoroarsenate(V) (AsF6 (H3O)) (ICSD 61236)
    21  (JSmol)              -550.3     -564.9       18.2   79.3   Oxonium aqua-tetrabromo-oxo-molybdenum 18-crown-6 (KUZTII)
    22  (JSmol)              -623.3     -616.3       19.2   25.7   18-Crown-6 hydroxonium clathrate aqua-oxo-tetrachloro-molybdenum (JOKGOF01)
    23  (JSmol)             -1064.8    -1097.2       15.9   16.5   (Perfluoroisopropyl)oxonium (mu-2-fluoro)-bis(pentafluoro-antimonate) (GOBDEG)
    24  (JSmol)              -126.6     -134.5       29.1   30.5   Oxonium nitrate (H3O NO3) (ICSD 1900)
    25  (JSmol)              -665.2     -643.8       14.0   16.5   18-Crown-6 oxonium clathrate aqua-pentachloro-titanium (SEPJEC)
    26  (JSmol)              -572.8     -559.9       24.7   22.8   18-Crown-6 hydroxonium clathrate aqua-oxo-tetrabromo-tungsten (NANQEY)
    27  (JSmol)              -617.6     -555.6       13.5   15.3   18-Crown-6 oxonium hexachloro-tantalum(v) (TEDYUW)
    28  (JSmol)               -22.4      -14.7        9.6   14.1   bis(Triethylammonium) dioxonium octacyano-molybdenum(iv) (TEAMOC)