100 Worst Heats of Formation Predicted by PM7
(All solids - Periodic Table
- Home - PM7 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: 40.56 kcal/mol, for 107 solids; geometries: 55.40 for 109 solids
PM6 HoF: 2922.47 kcal/mol; geometries: 67.59
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6 PM7 PM6
1 (JSmol) -343.0 -432.1 92.1 96.1 Titanium(iii) fluoride (TiF3)
2 (JSmol) -177.0 -215.3 93.0 62.8 Siderite (FeCO3)
3 (JSmol) 0.0 -315.2 94.6 99.4 Barium (Ba) (ICSD 108091) bcc
4 (JSmol) -61.5 -403.9 89.5 99.8 Tungsten dichloride (WCl2) (ICSD 542032)
5 (JSmol) 0.0 -115.3 77.3 99.9 Hafnium (Hf) (ICSD 53022) hcp
6 (JSmol) -165.4 -1807.9 74.7 99.9 Cobalt(ii) difluoride (CoF2) (ICSD 73460)
7 (JSmol) 0.0 -158.7 91.3 99.3 Tantalum (Ta) (ICSD 652900) bcc
8 (JSmol) -170.4 295378.0 75.2 99.9 Cobalt carbonate(CoCO3) (ICSD 52377)
9 (JSmol) -48.9 -238.3 88.7 99.9 Silver(i) fluoride (AgF)
10 (JSmol) -215.0 -200.5 79.0 46.1 Bismuth trifluoride (BiF3) (ICSD 9015)
11 (JSmol) -290.7 -259.7 62.5 35.4 Strontium fluoride (SrF2)
12 (JSmol) -78.1 -76.5 76.6 24.3 Tellurium(iv) tetrachloride (TeCl4) (ICSD 411157)
13 (JSmol) -120.9 -800.5 96.6 99.9 Silver carbonate (Ag2CO3)
14 (JSmol) 0.0 -733.9 79.2 99.8 Lutetium (Lu) (ICSD 642414)
15 (JSmol) -213.7 -103.5 70.8 99.8 Rhodochrosite (MnCO3)
16 (JSmol) -158.7 -312.3 74.8 99.5 Lead(ii) fluoride (PbF2)
17 (JSmol) -22.2 -233.2 62.7 99.9 Cobalt(ii) diiodide (CoI2) (ICSD 557169)
18 (JSmol) -254.6 -148.9 73.2 99.3 Manganese(ii) sulfate (MnSO4) (ICSD 31231)
19 (JSmol) -220.0 -182.6 54.1 69.9 Sodium hydrogen fluoride (NaHF2) (ICSD 415006)
20 (JSmol) -232.3 -262.6 62.1 42.6 Antimony(v) pentoxide (Sb2O5) (ICSD 1422)
21 (JSmol) -795.0 -1055.6 56.6 99.3 Potassium hexafluoroaluminate (K3AlF6) (ICSD 381848)
22 (JSmol) -54.9 -62.9 61.7 14.6 Ammonium perchlorate (NH4ClO4) (ICSD 40382)
23 (JSmol) -64.1 -112.2 -45.2 62.5 22.9 Iron(iii) tribromide (FeBr3)
24 (JSmol) -28.1 19.4 -34.2 74.1 56.0 Gold(iii) trichloride (AuCl3) (ICSD 22146)
25 (JSmol) -66.3 -19.1 -21.6 61.1 55.0 Plattnerite (PbO2) (Rutile structure)
26 (JSmol) -9.4 -55.7 -19.3 81.9 34.2 Phosphorus, black (P) (ICSD 36438)
27 (JSmol) 0.0 46.3 -123.8 49.4 99.6 Lead (Pb) (ICSD 77863)
28 (JSmol) -344.8 -298.7 -272.7 58.1 84.6 Cesium sulfate (Cs2SO4) (ICSD 1617377)
29 (JSmol) -234.9 -189.4 -211.0 55.7 36.8 Zinkosite (ZnSO4)
30 (JSmol) -711.3 -711.3 -584.2 23.0 99.2 Nickel(ii) sulfate heptahydrate (NiSO4 7(H2O)) (ICSD 39419)
31 (JSmol) -428.7 -383.7 -2047.7 61.3 99.9 Lanthanum(iii) oxide (La2O3) (ICSD 56771)
32 (JSmol) 0.0 44.0 -953.3 54.2 99.9 Zirconium (Zr) (ICSD 653525) hcp
33 (JSmol) -273.7 -309.7 72.9 49.9 Ammonium dihydrogenphosphate (NH4 H2PO4)
34 (JSmol) -374.5 -354.1 -333.7 37.1 56.0 Ammonium hydrogen phosphate ((NH4)2HPO4) (ICSD 2799)
35 (JSmol) -140.9 -184.0 -211.9 56.1 76.3 Tungsten dioxide (WO2) (ICSD 80829)
36 (JSmol) -583.7 -626.2 -707.7 52.2 99.5 Sillimanite (Al2SiO5)
37 (JSmol) -358.2 -315.7 -364.8 61.0 19.4 Potassium molybdate (K2MoO4) (ICSD 16154)
38 (JSmol) -91.0 -133.2 -112.1 51.6 57.5 Lithium perchlorate (LiClO4) (ICSD 413238)
39 (JSmol) -71.5 -30.2 74.8 56.6 99.6 Rhodium(iii) trichloride (RhCl3) (ICSD 25764)
40 (JSmol) 0.0 -40.3 -52.8 73.4 80.3 Gold (Au) (ICSD 52249)
41 (JSmol) -1344.0 -1383.8 -1327.1 59.5 22.1 Beryllium hexaaluminate (BeAl6O10) (ICSD 95408)
42 (JSmol) -171.1 -210.7 -1122.8 87.0 99.9 Silver sulfate (Ag2SO4) (ICSD 27655)
43 (JSmol) -81.0 -41.8 -25.9 81.1 89.1 Rubidium oxide (Rb2O) (ICSD 77676)
44 (JSmol) -110.9 -72.4 -76.3 62.4 73.8 Ammonium fluoride (NH4F)
45 (JSmol) -115.1 -153.5 -323.1 59.4 99.4 Zirconium(iv) tetraiodide (ZrI4) (ICSD 8068)
46 (JSmol) -65.0 -103.2 -261.7 54.0 99.3 Iron(ii) oxide (FeO)
47 (JSmol) 0.0 38.2 -64.9 38.2 79.0 Strontium (Sr) fcc (ICSD 44721)
48 (JSmol) -86.1 -48.0 -113.2 45.8 49.9 Potassium bromate (KBrO3) (ICSD 47173)
49 (JSmol) -170.0 -132.0 -418.8 62.8 99.7 Iron(ii) difluoride (FeF2) (ICSD 65702)
50 (JSmol) -119.0 -81.7 -196.7 52.5 87.9 Potassium iodate (cubic) (KIO3) (ICSD 28545)
51 (JSmol) -289.9 -252.8 -274.8 40.1 77.0 Witherite (BaCO3)
52 (JSmol) 0.0 -36.6 -13.9 63.9 65.3 Bismuth (Bi) (ICSD 52724) cubic
53 (JSmol) -119.9 -83.5 -209.7 43.2 94.8 Potassium iodate (hexagonal) (KIO3) (ICSD 97995)
54 (JSmol) 0.0 -36.3 -155.5 70.7 99.8 Chromium (Cr) (ICSD 64711) bcc
55 (JSmol) -291.3 -255.0 -148.7 44.3 99.8 Vanadium(iii) oxide (V2O3) (ICSD 201106)
56 (JSmol) -343.6 -307.5 -377.5 41.5 47.6 Arcanite (K2SO4)
57 (JSmol) 0.0 36.0 -135.7 74.9 99.6 Titanium (Ti) (ICSD 653280) hcp
58 (JSmol) -221.0 -185.2 -224.4 37.4 24.8 Potassium hydrogen fluoride (KHF2) (ICSD 18094)
59 (JSmol) -39.8 -75.1 -26.4 45.3 17.2 Aluminum phosphide (AlP)
60 (JSmol) -370.0 -334.9 -385.4 50.4 29.3 Potassium silicate (K2SiO3) (ICSD 1321814)
61 (JSmol) -321.7 -286.9 -357.6 45.6 38.5 Potassium oxalate (QQQAZJ05)
62 (JSmol) -34.3 -69.0 -81.6 44.8 67.4 Tin(ii) iodide (SnI2)
63 (JSmol) -225.1 -190.4 -370.2 49.4 99.7 Lead(iv) tetrafluoride (PbF4) (ICSD 16795)
64 (JSmol) -7.7 26.7 -99.6 41.6 92.7 Potassium tetracyanomercurate (K2Hg(CN)4) (ICSD 62084)
65 (JSmol) -414.4 -380.2 -398.7 39.7 38.1 Sodalite (AlPO4)
66 (JSmol) 0.0 -33.9 -17.3 55.2 59.7 Bismuth (Bi) (ICSD 64703) hexagonal
67 (JSmol) -640.9 -607.4 -614.3 58.7 48.6 Ammonium hexafluorosilicate (2(NH4)SiF6) (ICSD 1120016)
68 (JSmol) -317.7 -351.0 -197.3 61.2 99.4 Manganese(ii) metasilicate (MnSiO3) (ICSD 34343)
69 (JSmol) -189.0 -155.7 -151.9 47.4 51.1 Magnesium nitrate (Mg(NO3)2) (ICSD 381463)
70 (JSmol) -24.0 9.2 -24.8 61.1 6.0 Galena (PbS)
71 (JSmol) -16.7 -49.4 -58.8 41.3 63.5 Phosphonium iodide (PH4I)
72 (JSmol) -119.8 -87.2 -222.4 39.6 99.5 Potassium iodate (triclinic) (KIO3) (ICSD 20198)
73 (JSmol) -83.3 -115.4 -64.8 40.3 24.7 Tungsten(vi) hexabromide (WBr6) (ICSD 62048)
74 (JSmol) -174.9 -207.0 -1369.1 52.9 99.9 Silver chromate (Ag2CrO4) (ICSD 160644)
75 (JSmol) -33.9 -65.9 -12.5 40.2 39.8 Hexachlorobenzene (HCLBNZ13)
76 (JSmol) -21.7 -53.5 -52.7 56.2 37.9 Sodium cyanide (NaCN) (ICSD 77172)
77 (JSmol) -29.5 2.1 -4.0 36.0 38.1 Platinum(ii) chloride (PtCl2)
78 (JSmol) -556.0 -587.5 -511.8 46.1 50.2 Dolomite (CaMg(CO3)2)
79 (JSmol) -59.7 -91.2 -240.0 44.8 99.4 Potassium hexacyanoferrate (K3Fe(CN)6) (ICSD 23047)
80 (JSmol) -288.6 -320.1 -271.7 54.4 24.4 Calcite (CaCO3) (ICSD 52151)
81 (JSmol) -246.7 -278.0 -259.2 34.9 21.9 Lithium metaborate (LiBO2) (ICSD 34256)
82 (JSmol) -124.3 -155.6 -69.5 65.6 65.6 Manganese(iv) dioxide (MnO2) (ICSD 393)
83 (JSmol) -120.0 -89.1 -509.2 40.7 99.9 Zirconium(ii) dichloride (ZrCl2) (ICSD 20144)
84 (JSmol) -138.1 -107.3 -59.8 33.2 84.0 Cassiterite (SnO2)
85 (JSmol) -128.3 -155.1 -2120.3 53.9 99.9 Cobalt(ii) hydroxide (Co(OH)2)) (ICSD 88940)
86 (JSmol) -63.1 -32.7 81.8 43.6 99.2 Rhenium(iii) trichloride (ReCl3) (ICSD 62222)
87 (JSmol) -42.9 -13.6 -23.8 51.5 33.0 Lithium amide (LiNH2) (ICSD 51679)
88 (JSmol) -275.1 -244.8 -320.6 38.0 56.2 Potassium carbonate (hexagonal) (K2CO3) (ICSD 1816694)
89 (JSmol) -194.3 -164.1 -175.7 38.8 29.9 Smithsonite (ZnCO3)
90 (JSmol) -359.7 -389.5 -391.9 63.1 63.2 Phosphorus(v) pentoxide (P2O5) (ICSD 82688)
91 (JSmol) -293.5 -263.7 -208.1 49.4 85.6 Fluorite (CaF2)
92 (JSmol) 0.0 29.8 38.6 39.9 48.2 Nitrogen (N2) (ICSD 15472)
93 (JSmol) -156.7 -126.9 -87.9 59.9 70.5 Nickel(ii) fluoride (NiF2)
94 (JSmol) -275.1 -245.4 -316.7 42.6 51.9 Potassium carbonate (K2CO3) (ICSD 10191)
95 (JSmol) -227.9 -197.9 -183.9 33.7 50.4 Pyromellitic dianhydride (PYMDAN)
96 (JSmol) -275.1 -245.8 -315.8 35.9 48.0 Potassium carbonate (K2CO3) (ICSD 1816695)
97 (JSmol) -91.0 -120.2 -140.9 31.0 58.5 Potassium sulfide (K2S) (ICSD 1004186)
98 (JSmol) -32.8 -3.7 -27.5 45.6 16.3 Copper(i) chloride (CuCl)
99 (JSmol) -500.9 -472.3 -412.6 49.8 93.1 Lithiophosphate (Li3PO4)
100 (JSmol) -719.4 -690.9 -665.9 41.7 58.8 Phosphorus(v) pentoxide (P4O10) (ICSD 40865)
101 (JSmol) -529.9 -558.3 -548.8 43.9 31.6 Zirconium(iv) sulfate (ZrS2O8) (ICSD 16001)
102 (JSmol) -135.0 -173.6 6.9 62.4 Platinum(iv) tetrafluoride (PtF4) (ICSD 71579)
103 (JSmol) -45.5 -73.2 -120.4 48.7 89.4 Tellurium(iv) tetrabromide) (TeBr4) (ICSD 1600105)
104 (JSmol) -151.7 -124.0 -116.8 28.9 43.4 Lime (CaO)
105 (JSmol) -369.2 -341.6 -382.8 47.1 45.7 Disodium tungstate (Na2WO4)
106 (JSmol) -895.1 -867.8 -683.8 47.1 99.1 Farringtonite (Mg3(PO4)2)
107 (JSmol) -273.8 -246.6 -268.5 40.8 16.8 Lead silicate (PbSiO3) (ICSD 250220)
108 (JSmol) -103.6 -116.5 3.8 28.1 Tellurium dioxide (TeO2) (ICSD 62897)
109 (JSmol) 0.0 -27.0 -13.0 79.7 68.3 Cesium (Cs) (ICSD 626969)