(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)