Time stamp: Thu Mar 11 08:54:54 2021
Comparison of Structures of the Elements
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
Average unsigned error in PM7 HoF: 16.42 kcal/mol, for 74 solids; geometries: 34.25 for 76 solids
PM6_D3H4 HoF: 109.89 kcal/mol; geometries: 53.45
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6-D3H4 PM7 PM6-D3H4
1 (JSmol) 0.0 -0.1 -0.1 0.0 0.0 Helium (He) (ICSD 44396)
2 (JSmol) 0.0 17.0 -.- 73.7 -.- Lithium (Li) (ICSD 77370)
3 (JSmol) 0.0 -9.6 -1.6 84.1 97.7 Beryllium (Be) hcp (ICSD 600013)
4 (JSmol) 0.0 -5.2 -9.8 4.5 41.2 Boron (B)
5 (JSmol) 0.0 0.3 0.1 2.5 8.2 Graphite (C)
6 (JSmol) 5.7 1.5 0.0 3.6 Diamond (C)
7 (JSmol) 0.0 30.0 36.8 14.3 16.3 Nitrogen (N2) (ICSD 15472)
8 (JSmol) 0.0 1.7 2.3 30.5 56.4 Oxygen (O2) (ICSD 18311)
9 (JSmol) 0.0 -17.6 -0.1 22.8 59.2 Fluorine (F2) (ICSD 16262) orthorhombic
10 (JSmol) 0.0 -1.5 -0.4 6.2 72.0 Neon (Ne) (ICSD 65894)
11 (JSmol) 0.0 25.6 22.3 43.0 92.2 Sodium (Na) (ICSD 644901)
12 (JSmol) 0.0 -15.4 -65.2 1.4 95.8 Magnesium (Mg) hcp (ICSD 76748)
13 (JSmol) 0.0 3.2 37.2 36.4 74.6 Aluminum (Al) (ICSD 64700)
14 (JSmol) 0.0 -10.1 -16.3 14.4 26.1 Silicon (Si)
15 (JSmol) 0.0 -3.3 1.5 33.0 24.8 Phosphorus, white (P) (ICSD 406793)
16 (JSmol) 0.0 -0.2 2.2 7.7 12.9 Sulfur (S)
17 (JSmol) -8.6 -3.2 40.6 35.7 Chlorine (Cl2) (ICSD 24653)
18 (JSmol) 0.0 -0.5 -0.8 29.3 25.8 Argon (Ar) (ICSD 77918)
19 (JSmol) 0.0 21.5 -7.8 0.0 74.7 Potassium (K) (ICSD 44670)
20 (JSmol) 0.0 -13.7 19.0 50.6 25.7 Calcium (Ca) (ICSD 44727)
21 (JSmol) 0.0 3.3 48.1 28.1 71.0 Scandium (Sc) (ICSD 52411) hcp
22 (JSmol) 0.0 35.3 -137.0 60.5 62.8 Titanium (Ti) (ICSD 653280) hcp
23 (JSmol) 0.0 1.7 -.- 2.8 -.- Vanadium (V) (ICSD 171003) bcc
24 (JSmol) 0.0 -31.7 -156.5 53.7 81.4 Chromium (Cr) (ICSD 64711) bcc
25 (JSmol) 0.0 15.6 28.1 72.8 18.2 Manganese (Mn) (ICSD 44932) complex
26 (JSmol) 0.0 18.3 -.- 60.9 -.- Iron (Fe) (ICSD 631733) bcc
27 (JSmol) 0.0 -11.2 -.- 1.3 -.- Cobalt (Co) (ICSD 44989) fcc
28 (JSmol) 0.0 -20.6 -.- 34.0 -.- Cobalt (Co) (ICSD 76942) hcp
29 (JSmol) 0.0 2.7 7.3 28.1 85.3 Nickel (Ni) (ICSD 64989) fcc
30 (JSmol) 0.0 4.6 11.2 26.1 63.6 Nickel (Ni) (ICSD 76668) hcp
31 (JSmol) 0.0 4.3 -0.4 52.4 50.0 Copper (Cu) (ICSD 627113)
32 (JSmol) 0.0 19.4 -1487.7 74.0 -.- Zinc (Zn) (ICSD 653504) hcp
33 (JSmol) 0.0 -2.6 36.8 50.0 89.7 Gallium (Ga) (ICSD 634202)
34 (JSmol) 0.0 -2.4 -2.3 3.6 0.9 Germanium (Ge) (ICSD 636535) cubic
35 (JSmol) 0.0 -2.2 3.2 11.9 4.5 Germanium (Ge) (ICSD 256961) hexagonal
36 (JSmol) 0.0 -25.9 -18.0 27.2 9.4 Arsenic (As) (ICSD 16516) hexagonal
37 (JSmol) 0.0 -21.3 -18.2 29.8 42.4 Arsenic (As) (ICSD 609832) orthorhombic
38 (JSmol) 0.0 5.8 -5.8 27.6 25.4 Selenium (Se) (ICSD 200685)
39 (JSmol) 0.0 -6.5 -30.8 17.9 47.5 Bromine (Br2) (ICSD 24019)
40 (JSmol) 0.0 -0.7 -0.7 1.2 44.2 Krypton (Kr) (ICSD 9785)
41 (JSmol) 0.0 -11.3 -24.8 32.2 56.7 Rubidium (Rb) (ICSD 650018)
42 (JSmol) 0.0 38.2 -65.5 0.0 40.2 Strontium (Sr) fcc (ICSD 44721)
43 (JSmol) 0.0 -24.4 80.5 26.3 48.4 Yttrium (Y) (ICSD 95167) hcp
44 (JSmol) 0.0 44.0 -.- 18.2 -.- Zirconium (Zr) (ICSD 653525) hcp
45 (JSmol) 0.0 -5.8 43.6 44.4 31.7 Niobium (Nb) (ICSD 76416) bcc
46 (JSmol) 0.0 -4.6 -1253.1 21.8 96.4 Molybdenum (Mo) (ICSD 643958) bcc
47 (JSmol) 0.0 4.5 184.2 27.0 94.9 Technetium (Tc) (ICSD 653014) hcp
48 (JSmol) 0.0 -12.2 133.1 14.7 -.- Ruthenium (Ru) (ICSD 650571) hcp
49 (JSmol) 0.0 5.4 -109.3 47.2 58.0 Rhodium (Rh) (ICSD 52064) fcc
50 (JSmol) 0.0 4.2 44.5 50.7 72.5 Palladium (Pd) (ICSD 648680) fcc
51 (JSmol) 0.0 7.0 11.8 80.4 97.6 Silver (Ag) (ICSD 64706)
52 (JSmol) 0.0 4.7 -13.9 50.7 74.2 Cadmium (Cd) (ICSD 619641) hcp
53 (JSmol) 0.0 -16.8 33.3 36.0 77.0 Indium (In) (ICSD 1711679)
54 (JSmol) 0.0 -4.5 -95.2 63.1 94.0 Tin (Sn) (ICSD 652713)
55 (JSmol) 0.0 -6.8 13.0 67.1 26.6 Tin (cubic) (Sn) (ICSD 76040)
56 (JSmol) 0.0 -16.0 -23.4 19.3 35.6 Antimony (Sb) (ICSD 651499)
57 (JSmol) 0.0 -9.7 -23.2 27.7 49.8 Tellurium (Te) (ICSD 96502)
58 (JSmol) 0.0 1.2 -37.0 27.2 46.4 Iodine (I2)
59 (JSmol) 0.0 -1.6 -8.9 11.2 1.6 Xenon (Xe) (ICSD 9786)
60 (JSmol) 0.0 -32.8 -16.7 68.1 73.5 Cesium (Cs) (ICSD 626969)
61 (JSmol) 0.0 -315.8 64.9 56.5 Barium (Ba) (ICSD 108091) bcc
62 (JSmol) 0.0 16.1 -1140.3 58.0 67.8 Lanthanum (La) (ICSD 641382) hcp
63 (JSmol) 0.0 -.- 54.1 -.- Lutetium (Lu) (ICSD 642414)
64 (JSmol) 0.0 -116.4 11.2 90.9 Hafnium (Hf) (ICSD 53022) hcp
65 (JSmol) 0.0 -201.1 71.4 64.1 Tantalum (Ta) (ICSD 652900) bcc
66 (JSmol) 0.0 -26.0 -.- 53.7 -.- Tungsten (W) (ICSD 43667) bcc
67 (JSmol) 0.0 -26.3 -.- 15.2 -.- Rhenium (Re) (ICSD 40355) hcp
68 (JSmol) 0.0 8.1 -447.6 52.5 32.4 Osmium (Os) (ICSD 747701) hcp
69 (JSmol) 0.0 26.0 -.- 34.1 -.- Iridium (Ir) (ICSD 640730) fcc
70 (JSmol) 0.0 16.2 -11.0 36.8 31.3 Platinum (Pt) (ICSD 649490) fcc
71 (JSmol) 0.0 -40.3 -58.3 55.3 57.5 Gold (Au) (ICSD 52249)
72 (JSmol) 0.0 0.7 -63.4 43.1 79.7 Mercury (Hg) (ICSD 104296) hcp
73 (JSmol) 0.0 -1.2 -90.2 51.0 67.3 Thallium (Tl) (ICSD 52525) hcp
74 (JSmol) 0.0 36.8 -117.1 32.3 57.9 Lead (Pb) (ICSD 77863)
75 (JSmol) 0.0 -33.9 -19.6 32.2 47.7 Bismuth (Bi) (ICSD 64703) hexagonal
76 (JSmol) 0.0 -36.8 -21.5 44.4 61.1 Bismuth (Bi) (ICSD 52724) cubic