50 Best and 50 Worst Geometries 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: 15.79 kcal/mol, for 58 solids; geometries: 37.87 for 101 solids
PM6 HoF: 211.20 kcal/mol; geometries: 48.17
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6 PM7 PM6
1 (JSmol) -170.1 34.0 96.6 88.1 Silver(i) oxide (Ag2O) (ICSD 281041)
2 (JSmol) -120.9 -800.5 92.3 87.7 Silver carbonate (Ag2CO3)
3 (JSmol) -160.9 -150.9 -1725.4 91.4 99.0 catena((mu-6-Oxalato)-di-silver) (AGOXAL)
4 (JSmol) 51.1 -770.3 89.3 96.4 Acetylide-octa-silver hexanitrate (SOVNEW01)
5 (JSmol) -230.3 -206.1 88.8 87.3 Lithium hexafluorobismuthate (LiBiF6) (ICSD 15119)
6 (JSmol) 32.6 64.4 86.7 85.7 Silver cyanide (AgCN)
7 (JSmol) -29.7 -7.1 -792.8 84.3 91.7 Silver nitrate (AgNO3)
8 (JSmol) -161.3 -400.6 94.0 92.0 bis(mu-2-2-Hydroxybenzoato-O,O')-di-silver(i) (KAMTOH03)
9 (JSmol) -342.1 -643.0 79.3 71.2 Cesium hexafluorobismuthate (CsBiF6) (ICSD 15122)
10 (JSmol) -506.2 -646.7 79.3 73.3 Rubidium hexafluorobismuthate (RbBiF6) (ICSD 15121)
11 (JSmol) -58.2 -71.7 -37.4 79.1 42.4 Tin (ii) bromide (SnBr2)
12 (JSmol) -171.1 -210.7 -1122.8 78.5 92.8 Silver sulfate (Ag2SO4) (ICSD 27655)
13 (JSmol) 0.0 7.5 19.9 78.3 95.9 Silver (Ag) (ICSD 64706)
14 (JSmol) -121.3 -704.6 86.5 91.3 bis-(mu-2-2,6-Dihydroxybenzoato)-silver(i) (LAYCOD)
15 (JSmol) -23.0 -47.6 -63.0 76.0 14.6 Aluminum antimonide (AlSb)
16 (JSmol) -270.7 -1038.6 75.5 99.9 Potassium silver carbonate (KAgCO3) (ICSD 1903697)
17 (JSmol) -234.6 -176.0 74.6 32.1 Arsenic(iii) fluoride (AsF3)
18 (JSmol) -152.9 -121.6 74.5 67.9 Xenon trioxide (XeO3) (ICSD 26627)
19 (JSmol) -197.1 -984.1 74.3 92.3 bis(mu-2-Trifluoroacetato-O,O')-di-silver (AGTFAC01)
20 (JSmol) 0.0 19.4 -1370.0 74.0 70.9 Zinc (Zn) (ICSD 653504) hcp
21 (JSmol) -169.0 13.2 72.9 99.9 Xenon hexafluoride (XeF6) (ICSD 416320)
22 (JSmol) 0.0 15.2 29.7 72.8 17.0 Manganese (Mn) (ICSD 44932) complex
23 (JSmol) -277.0 -270.9 -268.5 72.7 12.1 Chromium(iii) trifluoride (CrF3)
24 (JSmol) -299.8 -304.5 -542.3 72.5 55.1 Lanthanum(iii) nitrate (La(NO2)3) (ICSD 281587)
25 (JSmol) 0.0 -27.0 -13.0 72.1 63.6 Cesium (Cs) (ICSD 626969)
26 (JSmol) -191.9 -149.4 72.0 28.0 Tin(ii) fluoride (SnF2)
27 (JSmol) -88.4 -77.1 -126.4 71.9 72.1 Potassium nitrite (KNO2) (ICSD 36202)
28 (JSmol) 37.6 -178.3 71.8 45.2 Osmium(iii) triiodide (OsI3)
29 (JSmol) -348.0 -292.7 75.4 74.8 bis(Dichloro-(18-crown-6)-bismuth(iii)) bis(mu-2-chloro)-bis(trichloro-bismuth(iii)) (KAMWOK)
30 (JSmol) -25.2 -9.3 -44.5 70.8 41.3 Mercury(ii) iodide (HgI2) (ICSD 412988)
31 (JSmol) 0.0 -158.7 70.5 27.0 Tantalum (Ta) (ICSD 652900) bcc
32 (JSmol) -2.2 -386.6 58.1 88.0 bis(mu-2-Benzoato-O,O')-di-silver(i) (BZOAGA)
33 (JSmol) -30.1 -501.5 76.3 74.5 bis(mu-2-6-Isopropyltropolonato-O,O')-di-silver(i) (IPACEH)
34 (JSmol) -25.3 -9.4 -43.1 69.4 42.2 Mercury diiodide (HgI2)
35 (JSmol) -455.0 -454.6 -601.5 69.4 68.2 Tantalum(V) pentafluoride (TaF5) (ICSD 171155)
36 (JSmol) 0.0 17.4 -113.8 69.3 99.9 Lithium (Li) (ICSD 77370)
37 (JSmol) -373.5 -398.0 69.2 25.0 Tungsten(vi) hexafluoride (WF6) (ICSD 4027)
38 (JSmol) -315.5 -265.1 69.1 98.1 Cesium xenon heptafluoride (CsXeF7) (ICSD 404986)
39 (JSmol) -251.3 -347.1 69.1 17.2 Tantalum iodide (Ta6I14) (ICSD 300282)
40 (JSmol) -16.4 -625.2 61.9 96.0 bis(mu-2-Aminomethylnitrosolate)-di-silver(i) (KUXWAB)
41 (JSmol) -81.0 -41.8 -25.9 69.0 75.6 Rubidium oxide (Rb2O) (ICSD 77676)
42 (JSmol) -341.1 -1018.5 68.8 90.9 Acetonitrile-perfluoroisopropyl-silver (DUJXEL)
43 (JSmol) -48.9 -238.3 68.2 91.1 Silver(i) fluoride (AgF)
44 (JSmol) 0.0 -315.2 68.1 42.3 Barium (Ba) (ICSD 108091) bcc
45 (JSmol) -200.3 -185.6 67.4 55.5 Chromium(vi) oxide (CrO3) (ICSD 16031)
46 (JSmol) -421.4 -370.8 67.2 18.6 Vanadium(V) pentafluoride (VF5)
47 (JSmol) -138.3 -616.0 67.1 59.8 Lutetium(iii) trifluoride (LuF3)
48 (JSmol) 0.0 -6.8 13.8 67.1 27.2 Tin (cubic) (Sn) (ICSD 76040)
49 (JSmol) -424.6 -242.2 66.8 21.9 Germanium chloride (Ge3Cl8) (ICSD 86673)
50 (JSmol) -181.1 -192.0 66.6 61.5 Tantalum(iv) tetrachloride (TaCl4) (ICSD 402406)
51 (JSmol) 0.0 1.7 -263.8 3.2 93.5 Vanadium (V) (ICSD 171003) bcc
52 (JSmol) -69.7 -78.0 -64.6 15.8 20.9 Ice-11
53 (JSmol) -104.4 -104.8 -113.7 3.2 12.8 Sylvite (KCl)
54 (JSmol) -149.4 -257.3 3.2 6.0 Beryllium oxide (BeO) (ICSD 391224)
55 (JSmol) 756.6 804.7 3.0 7.4 Buckminsterfullerene (C60)
56 (JSmol) -89.0 -86.7 3.0 9.3 Carbon dioxide (CO2) (ICSD 16428)
57 (JSmol) -269.2 -259.6 2.9 48.3 Lead tungstate (PbWO4) (ICSD 81550)
58 (JSmol) -48.3 -48.1 -44.6 3.1 15.3 Ammonium iodide (NH4I)
59 (JSmol) -79.7 -80.3 -65.7 0.0 3.6 Urea (UREAXX13)
60 (JSmol) -91.0 -120.2 -140.9 2.6 17.1 Potassium sulfide (K2S) (ICSD 1004186)
61 (JSmol) -456.8 -467.2 -457.3 2.6 7.3 Zirconium(iv) tetrafluoride (ZrF4)
62 (JSmol) -94.1 -88.8 -99.8 2.6 11.2 KBr
63 (JSmol) -221.0 -185.2 -224.4 2.6 22.1 Potassium hydrogen fluoride (KHF2) (ICSD 18094)
64 (JSmol) -98.3 -102.9 -88.2 2.5 37.9 Halite (NaCl)
65 (JSmol) 0.1 29.0 2.2 9.9 Lithium acetylide (Li2C2) (ICSD 89535)
66 (JSmol) -69.6 -196.3 2.1 42.8 Cesium iodate (CsIO3) (ICSD 61009)
67 (JSmol) -137.8 -134.9 -123.2 2.1 10.4 NaF
68 (JSmol) -251.4 -247.0 -252.5 2.1 11.0 Wulfenite (PbMoO4)
69 (JSmol) -13.7 -195.2 1.9 41.4 Germanium telluride (GeTe) (cubic) (ICSD 600823)
70 (JSmol) -151.7 -124.0 -116.8 1.7 13.0 Lime (CaO)
71 (JSmol) -290.6 -295.2 -274.9 1.6 18.2 Zabuyelite Li2CO3
72 (JSmol) 0.0 -15.5 -62.5 1.6 79.1 Magnesium (Mg) hcp (ICSD 76748)
73 (JSmol) -706.5 -722.9 -840.9 1.6 22.7 Potassium hexafluorosilicate (K2SiF6) (ICSD 73722)
74 (JSmol) 0.0 -11.2 -3466.3 1.4 98.8 Cobalt (Co) (ICSD 44989) fcc
75 (JSmol) -36.1 -29.8 -44.5 1.4 32.1 Bismuth triiodide (BiI3) (ICSD 78791)
76 (JSmol) -10.0 -5.9 -294.9 1.3 98.8 Coloradoite (HgTe)
77 (JSmol) 0.0 -0.9 0.0 1.2 44.7 Krypton (Kr) (ICSD 9785)
78 (JSmol) -14.8 -2.4 78.1 1.2 83.2 Silver(i) iodide (AgI)
79 (JSmol) -516.8 -493.3 2.4 13.9 Phosphatidylcholine (LYPCHL)
80 (JSmol) -236.1 -211.9 -395.4 1.2 36.3 Barium nitrate (Ba(NO3)2) (ICSD 35495)
81 (JSmol) -83.9 -100.2 -89.6 1.1 1.7 LiBr
82 (JSmol) 0.0 0.1 1.3 1.1 8.2 Graphite (C)
83 (JSmol) -105.5 -107.2 -126.0 1.0 0.0 Lithium sulfide (Li2S) (ICSD 642291)
84 (JSmol) -135.6 -142.6 -185.7 1.0 28.5 KF
85 (JSmol) -35.4 -26.9 158.1 0.9 78.0 Aluminum arsenide (AlAs)
86 (JSmol) -17.1 -723.2 0.9 97.1 Lead selenide (PbSe) (ICSD 648528)
87 (JSmol) -49.2 -42.9 -40.4 0.8 1.4 Sphalerite (ZnS)
88 (JSmol) 7.2 2.7 0.7 3.6 Diamond (C)
89 (JSmol) 9.3 9.1 0.6 3.7 Glitter (C)
90 (JSmol) 6.1 4.2 0.5 2.9 bct-Carbon P=20Gp (C)
91 (JSmol) -17.0 -17.0 -35.5 0.5 0.2 Gallium arsenide (GaAs)
92 (JSmol) -41.9 -29.7 -52.9 0.5 57.8 Lead(ii) iodide (PbI2)
93 (JSmol) 5.9 3.9 0.5 2.9 bct-Carbon (C)
94 (JSmol) -121.6 -218.2 0.3 1.5 Yttrium(iii) tribromide (YBr3) (ICSD 1300338)
95 (JSmol) -263.0 -268.4 -286.4 0.2 38.2 Arkelite (ZrO2)
96 (JSmol) 12.1 -5126.2 0.0 95.6 Rhodium(iii) trifluoride (RhF3) (ICSD 62262)
97 (JSmol) -22.1 -22.1 -457.7 0.0 48.9 Cadmium telluride (CdTe)
98 (JSmol) 0.0 -0.1 0.0 0.0 0.0 Helium (He) (ICSD 44396)
99 (JSmol) 0.0 -1.4 0.1 0.0 71.3 Neon (Ne) (ICSD 65894)
100 (JSmol) 0.0 21.5 -4.5 0.0 51.4 Potassium (K) (ICSD 44670)
101 (JSmol) 0.0 38.2 -64.9 0.0 40.2 Strontium (Sr) fcc (ICSD 44721)