Average Unsigned Errors in Calculated ΔHf for Crystals

(All solids - Periodic Table - Home - PM7 Accuracy - Manual)

 

Z Element |PM7| |PM6| # in set
1 H 9.98 43.99 146
2 He 0.1 0 1
3 Li 16.4 31.89 22
4 Be 11.42 60.35 13
5 B 9 24.16 20
6 C 11.76 2463.26 122
7 N 12.25 41.93 76
8 O 14.82 1062.63 314
9 F 21.43 107.35 54
10 Ne 1.43 0.08 1
11 Na 12.78 49.62 27
12 Mg 12.8 50.78 21
13 Al 17.55 67.62 23
14 Si 14.52 60.9 30
15 P 22.79 73.67 27
16 S 15.43 151.42 55
17 Cl 14.62 72.85 73
18 Ar 0.55 0.14 1
19 K 22.32 48.56 40
20 Ca 19.45 48.86 17
21 Sc 5.15 52.61 5
22 Ti 17.08 67.83 20
23 V 9.3 110.14 6
24 Cr 12.76 168.68 13
25 Mn 18.25 131.3 14
26 Fe 23.37 81.75 17
27 Co 25.53 26731.42 12
28 Ni 12.24 47.02 10
29 Cu 13.54 42.2 12
30 Zn 16.08 130.47 12
31 Ga 7.83 41.46 7
32 Ge 7.64 10.61 4
33 As 12.69 30.71 9
34 Se 10.74 16.61 2
35 Br 12.24 51.91 60
36 Kr 0.92 0.01 1
37 Rb 10.16 25.08 13
38 Sr 12.68 46.73 14
39 Y 18.09 37.57 5
40 Zr 19.72 201.01 11
41 Nb 10.54 49.64 6
42 Mo 10.66 285.77 10
43 Tc 4.48 188.13 1
44 Ru 14.89 78.1 5
45 Rh 20.78 243.17 3
46 Pd 7.29 33.78 4
47 Ag 27.41 556.73 10
48 Cd 7.3 87.93 12
49 In 7.1 17.21 5
50 Sn 15.54 40.87 8
51 Sb 18.1 17.01 8
52 Te 18.76 138.16 6
53 I 12.89 64.07 56
54 Xe 8.76 44.33 2
55 Cs 19.53 36.81 10
56 Ba 15.47 196.96 17
57 La 20.54 792.27 5
71 Lu 22.99 270.57 3
72 Hf 19.85 70.08 4
73 Ta 21.97 120.43 5
74 W 20.8 105.74 14
75 Re 22.39 216.62 4
76 Os 9.95 211.12 3
77 Ir 10.48 753.69 6
78 Pt 18.12 39.03 6
79 Au 20.2 39.49 7
80 Hg 13.99 58.09 18
81 Tl 12.52 50.1 11
82 Pb 21.89 59.34 20
83 Bi 17.31 21.71 10

Errors in Kcal/formula unit