Average Errors in Heat of Formation, per Element

Date:Thu May 07 10:28:00 2015

Average Errors in Predicted Heat of Formation (kcal/mol) (Back)
(Individual Species)

Set

PM7
No. in set
PM6
No. in set
RM1
No. in set
PM3
No. in set
AM1
No. in set
MNDOD
No. in set
MNDO
No. in set
1 Hydrogen
16.12
3008
16.49
3008
23.28
1534
25.28
2358
30.25
2293
16.72
1921
24.75
2322

2 Helium
0.00
1
0.00
1

-
-

-
-

-
-
0.00
1

-
-

3 Lithium
8.42
83
7.88
83

-
-
17.56
83
19.34
82
172.59
83
41.81
83

4 Beryllium
12.59
34
6.49
34

-
-
28.71
34
18.67
34
21.19
33
19.50
34

5 Boron
7.78
118
6.37
118

-
-
11.49
116
13.80
5
15.12
108
16.36
116

6 Carbon
15.53
2831
16.43
2831
21.55
1569
24.27
2190
29.43
2165
17.48
1842
24.23
2157

7 Nitrogen
19.19
1069
19.53
1069
26.22
563
30.21
781
35.05
765
20.64
663
28.53
765

8 Oxygen
19.87
1712
18.93
1712
29.01
843
31.76
1240
39.51
1227
16.60
1019
33.45
1215

9 Fluorine
31.91
476
14.95
476
23.20
174
27.15
349
46.33
332
19.48
261
47.56
344

10 Neon
0.00
1
0.00
1

-
-

-
-

-
-
0.00
1

-
-

11 Sodium
7.11
39
6.21
39

-
-
9.70
38
10.60
37
10.87
38
15.70
38

12 Magnesium
18.93
65
10.09
65

-
-
19.14
65
19.07
65
16.91
65
14.46
65

13 Aluminum
16.37
72
7.78
72

-
-
21.44
72
18.97
72
22.24
71
28.68
72

14 Silicon
10.23
99
6.60
99

-
-
13.25
97
17.49
96
13.89
96
19.51
97

15 Phosphorus
11.85
108
9.59
108
14.30
89
15.89
96
19.43
93
16.03
96
40.35
96

16 Sulfur
12.31
427
11.91
427
13.64
192
22.64
329
28.85
322
16.41
250
51.35
328

17 Chlorine
28.89
657
33.71
657
88.54
165
46.12
399
50.48
394
24.00
257
30.72
384

18 Argon
0.00
1
0.00
1

-
-

-
-

-
-

-
-

-
-

19 Potassium
12.51
42
15.92
42

-
-
9.75
41
29.22
40

-
-
36.64
41

20 Calcium
21.71
40
11.90
40

-
-
41.54
40
82.85
40

-
-
44.95
40

21 Scandium
21.39
48
12.60
48

-
-

-
-

-
-

-
-

-
-

22 Titanium
22.39
85
13.90
85

-
-

-
-

-
-

-
-

-
-

23 Vanadium
19.64
57
14.50
57

-
-

-
-

-
-

-
-

-
-

24 Chromium
16.79
57
15.53
57

-
-

-
-

-
-

-
-

-
-

25 Manganese
24.94
42
12.34
42

-
-

-
-

-
-

-
-

-
-

26 Iron
38.32
59
17.12
59

-
-

-
-

-
-

-
-

-
-

27 Cobalt
19.33
42
14.90
42

-
-

-
-

-
-

-
-

-
-

28 Nickel
28.20
51
13.80
51

-
-

-
-

-
-

-
-

-
-

29 Copper
27.36
47
17.69
47

-
-

-
-

-
-

-
-

-
-

30 Zinc
10.41
53
8.90
53

-
-
30.95
53
35.10
53
29.09
51
41.55
53

31 Gallium
10.55
45
6.64
45

-
-
47.79
45
45.87
45

-
-
37.79
45

32 Germanium
13.02
67
9.82
67

-
-
15.97
67
19.17
67

-
-
23.26
67

33 Arsenic
12.15
49
7.02
49

-
-
16.98
49
17.50
49

-
-
25.94
49

34 Selenium
9.24
23
4.28
23

-
-
34.61
23
26.68
23

-
-
34.38
23

35 Bromine
17.28
323
18.07
323

-
-
35.59
195
36.56
196
42.80
107
32.22
191

36 Krypton
0.00
1
0.00
1

-
-

-
-

-
-

-
-

-
-

37 Rubidium
9.81
15
14.04
15

-
-
12.22
15
14.69
14

-
-
25.17
15

38 Strontium
30.28
38
8.18
38

-
-
78.80
38
57.93
38

-
-
73.95
38

39 Yttrium
25.17
51
14.64
51

-
-

-
-

-
-

-
-

-
-

40 Zirconium
17.04
45
11.85
45

-
-

-
-

-
-

-
-

-
-

41 Niobium
24.07
51
9.13
51

-
-

-
-

-
-

-
-

-
-

42 Molybdenum
100.65
75
13.17
75

-
-

-
-
37.00
74

-
-

-
-

43 Technetium
25.13
50
24.96
50

-
-

-
-

-
-

-
-

-
-

44 Ruthenium
18.94
56
15.34
56

-
-

-
-

-
-

-
-

-
-

45 Rhodium
23.39
28
21.28
28

-
-

-
-

-
-

-
-

-
-

46 Palladium
25.62
45
16.26
45

-
-

-
-

-
-

-
-

-
-

47 Silver
15.55
12
9.42
12

-
-

-
-

-
-

-
-

-
-

48 Cadmium
10.40
37
3.98
37

-
-
64.05
37

-
-
27.11
37
83.64
37

49 Indium
11.17
54
7.76
54

-
-
30.15
54
31.98
54

-
-
38.85
54

50 Tin
12.53
77
7.15
77

-
-
17.13
77
20.19
77

-
-
28.94
77

51 Antimony
16.08
58
5.96
58

-
-
34.46
58
35.36
58

-
-
38.75
58

52 Tellurium
13.02
44
8.66
44

-
-
46.89
44
23.63
44

-
-
35.54
44

53 Iodine
25.04
275
27.63
275
73.46
62
52.13
178
51.30
178
43.95
98
43.02
173

54 Xenon
1.22
2
1538.34
2

-
-

-
-

-
-

-
-

-
-

55 Cesium
28.27
40
23.19
40

-
-
59.75
40
80.20
39

-
-
55.20
40

56 Barium
34.08
9
12.49
9

-
-
48.34
9
45.76
9

-
-
37.82
9

57 Lanthanum
592.95
36
766.98
36
636.85
33
611.46
36
581.06
36

-
-

-
-

71 Lutetium
406.51
24
748.46
24
815.97
23
703.03
24
752.46
24

-
-

-
-

72 Hafnium
18.44
35
9.25
35

-
-

-
-

-
-

-
-

-
-

73 Tantalum
17.49
36
15.41
36

-
-

-
-

-
-

-
-

-
-

74 Tungsten
19.68
28
8.18
28

-
-

-
-

-
-

-
-

-
-

75 Rhenium
21.19
57
10.63
57

-
-

-
-

-
-

-
-

-
-

76 Osmium
19.48
18
9.87
18

-
-

-
-

-
-

-
-

-
-

77 Iridium
17.37
21
15.30
21

-
-

-
-

-
-

-
-

-
-

78 Platinum
17.41
77
11.76
77

-
-

-
-

-
-

-
-

-
-

79 Gold
12.67
36
17.35
36

-
-

-
-

-
-

-
-

-
-

80 Mercury
8.05
51
6.91
51

-
-
18.55
51
20.68
51
15.79
51
24.73
51

81 Thallium
16.42
45
10.93
45

-
-
69.57
45
71.38
45

-
-
91.66
45

82 Lead
21.12
45
11.26
45

-
-
16.34
45
17.87
45

-
-
26.09
45

83 Bismuth
10.74
53
7.83
53

-
-
30.39
53
115.39
53

-
-
99.41
53

All elements,
avoiding double counting 20.45
4419
19.65
4419
28.52
1789
28.47
3205
33.61
3132
19.05
2413
27.37
3145

Same as above, but
with double counting 20.84
13556
20.36
13556
33.47
5247
32.02
9564
37.96
9334
20.29
7149
30.52
9364

*

Set	PM7	No. in set	PM6	No. in set	RM1	No. in set	PM3	No. in set	AM1	No. in set	MNDOD	No. in set	MNDO	No. in set
1 Hydrogen	16.12	3008	16.49	3008	23.28	1534	25.28	2358	30.25	2293	16.72	1921	24.75	2322
2 Helium	0.00	1	0.00	1	-	-	-	-	-	-	0.00	1	-	-
3 Lithium	8.42	83	7.88	83	-	-	17.56	83	19.34	82	172.59	83	41.81	83
4 Beryllium	12.59	34	6.49	34	-	-	28.71	34	18.67	34	21.19	33	19.50	34
5 Boron	7.78	118	6.37	118	-	-	11.49	116	13.80	5	15.12	108	16.36	116
6 Carbon	15.53	2831	16.43	2831	21.55	1569	24.27	2190	29.43	2165	17.48	1842	24.23	2157
7 Nitrogen	19.19	1069	19.53	1069	26.22	563	30.21	781	35.05	765	20.64	663	28.53	765
8 Oxygen	19.87	1712	18.93	1712	29.01	843	31.76	1240	39.51	1227	16.60	1019	33.45	1215
9 Fluorine	31.91	476	14.95	476	23.20	174	27.15	349	46.33	332	19.48	261	47.56	344
10 Neon	0.00	1	0.00	1	-	-	-	-	-	-	0.00	1	-	-
11 Sodium	7.11	39	6.21	39	-	-	9.70	38	10.60	37	10.87	38	15.70	38
12 Magnesium	18.93	65	10.09	65	-	-	19.14	65	19.07	65	16.91	65	14.46	65
13 Aluminum	16.37	72	7.78	72	-	-	21.44	72	18.97	72	22.24	71	28.68	72
14 Silicon	10.23	99	6.60	99	-	-	13.25	97	17.49	96	13.89	96	19.51	97
15 Phosphorus	11.85	108	9.59	108	14.30	89	15.89	96	19.43	93	16.03	96	40.35	96
16 Sulfur	12.31	427	11.91	427	13.64	192	22.64	329	28.85	322	16.41	250	51.35	328
17 Chlorine	28.89	657	33.71	657	88.54	165	46.12	399	50.48	394	24.00	257	30.72	384
18 Argon	0.00	1	0.00	1	-	-	-	-	-	-	-	-	-	-
19 Potassium	12.51	42	15.92	42	-	-	9.75	41	29.22	40	-	-	36.64	41
20 Calcium	21.71	40	11.90	40	-	-	41.54	40	82.85	40	-	-	44.95	40
21 Scandium	21.39	48	12.60	48	-	-	-	-	-	-	-	-	-	-
22 Titanium	22.39	85	13.90	85	-	-	-	-	-	-	-	-	-	-
23 Vanadium	19.64	57	14.50	57	-	-	-	-	-	-	-	-	-	-
24 Chromium	16.79	57	15.53	57	-	-	-	-	-	-	-	-	-	-
25 Manganese	24.94	42	12.34	42	-	-	-	-	-	-	-	-	-	-
26 Iron	38.32	59	17.12	59	-	-	-	-	-	-	-	-	-	-
27 Cobalt	19.33	42	14.90	42	-	-	-	-	-	-	-	-	-	-
28 Nickel	28.20	51	13.80	51	-	-	-	-	-	-	-	-	-	-
29 Copper	27.36	47	17.69	47	-	-	-	-	-	-	-	-	-	-
30 Zinc	10.41	53	8.90	53	-	-	30.95	53	35.10	53	29.09	51	41.55	53
31 Gallium	10.55	45	6.64	45	-	-	47.79	45	45.87	45	-	-	37.79	45
32 Germanium	13.02	67	9.82	67	-	-	15.97	67	19.17	67	-	-	23.26	67
33 Arsenic	12.15	49	7.02	49	-	-	16.98	49	17.50	49	-	-	25.94	49
34 Selenium	9.24	23	4.28	23	-	-	34.61	23	26.68	23	-	-	34.38	23
35 Bromine	17.28	323	18.07	323	-	-	35.59	195	36.56	196	42.80	107	32.22	191
36 Krypton	0.00	1	0.00	1	-	-	-	-	-	-	-	-	-	-
37 Rubidium	9.81	15	14.04	15	-	-	12.22	15	14.69	14	-	-	25.17	15
38 Strontium	30.28	38	8.18	38	-	-	78.80	38	57.93	38	-	-	73.95	38
39 Yttrium	25.17	51	14.64	51	-	-	-	-	-	-	-	-	-	-
40 Zirconium	17.04	45	11.85	45	-	-	-	-	-	-	-	-	-	-
41 Niobium	24.07	51	9.13	51	-	-	-	-	-	-	-	-	-	-
42 Molybdenum	100.65	75	13.17	75	-	-	-	-	37.00	74	-	-	-	-
43 Technetium	25.13	50	24.96	50	-	-	-	-	-	-	-	-	-	-
44 Ruthenium	18.94	56	15.34	56	-	-	-	-	-	-	-	-	-	-
45 Rhodium	23.39	28	21.28	28	-	-	-	-	-	-	-	-	-	-
46 Palladium	25.62	45	16.26	45	-	-	-	-	-	-	-	-	-	-
47 Silver	15.55	12	9.42	12	-	-	-	-	-	-	-	-	-	-
48 Cadmium	10.40	37	3.98	37	-	-	64.05	37	-	-	27.11	37	83.64	37
49 Indium	11.17	54	7.76	54	-	-	30.15	54	31.98	54	-	-	38.85	54
50 Tin	12.53	77	7.15	77	-	-	17.13	77	20.19	77	-	-	28.94	77
51 Antimony	16.08	58	5.96	58	-	-	34.46	58	35.36	58	-	-	38.75	58
52 Tellurium	13.02	44	8.66	44	-	-	46.89	44	23.63	44	-	-	35.54	44
53 Iodine	25.04	275	27.63	275	73.46	62	52.13	178	51.30	178	43.95	98	43.02	173
54 Xenon	1.22	2	1538.34	2	-	-	-	-	-	-	-	-	-	-
55 Cesium	28.27	40	23.19	40	-	-	59.75	40	80.20	39	-	-	55.20	40
56 Barium	34.08	9	12.49	9	-	-	48.34	9	45.76	9	-	-	37.82	9
57 Lanthanum	592.95	36	766.98	36	636.85	33	611.46	36	581.06	36	-	-	-	-
71 Lutetium	406.51	24	748.46	24	815.97	23	703.03	24	752.46	24	-	-	-	-
72 Hafnium	18.44	35	9.25	35	-	-	-	-	-	-	-	-	-	-
73 Tantalum	17.49	36	15.41	36	-	-	-	-	-	-	-	-	-	-
74 Tungsten	19.68	28	8.18	28	-	-	-	-	-	-	-	-	-	-
75 Rhenium	21.19	57	10.63	57	-	-	-	-	-	-	-	-	-	-
76 Osmium	19.48	18	9.87	18	-	-	-	-	-	-	-	-	-	-
77 Iridium	17.37	21	15.30	21	-	-	-	-	-	-	-	-	-	-
78 Platinum	17.41	77	11.76	77	-	-	-	-	-	-	-	-	-	-
79 Gold	12.67	36	17.35	36	-	-	-	-	-	-	-	-	-	-
80 Mercury	8.05	51	6.91	51	-	-	18.55	51	20.68	51	15.79	51	24.73	51
81 Thallium	16.42	45	10.93	45	-	-	69.57	45	71.38	45	-	-	91.66	45
82 Lead	21.12	45	11.26	45	-	-	16.34	45	17.87	45	-	-	26.09	45
83 Bismuth	10.74	53	7.83	53	-	-	30.39	53	115.39	53	-	-	99.41	53
All elements, avoiding double counting	20.45	4419	19.65	4419	28.52	1789	28.47	3205	33.61	3132	19.05	2413	27.37	3145
Same as above, but with double counting	20.84	13556	20.36	13556	33.47	5247	32.02	9564	37.96	9334	20.29	7149	30.52	9364

Average Errors in Predicted Heat of Formation (kcal/mol) (Back) (Individual Species)

Average Errors in Predicted Heat of Formation (kcal/mol) (Back)
(Individual Species)