Date:Wed May 06 16:37:22 2015
Heats of Formation (Kcal/mol) |
Geometric Error (Arb. Units) |
|||||
Element |
PM7 |
No. in set |
PM6 |
No. in set |
PM7 |
PM6 |
All solids, |
14.92 |
670 |
559.05 |
670 |
22.42 |
33.30 |
10.04 |
144 |
44.17 |
144 |
19.81 |
29.34 |
|
0.10 |
1 |
0.00 |
1 |
0.00 |
0.00 |
|
16.19 |
22 |
31.89 |
22 |
22.26 |
27.25 |
|
12.58 |
13 |
60.35 |
13 |
22.71 |
22.18 |
|
8.65 |
20 |
24.16 |
20 |
18.38 |
32.58 |
|
12.23 |
120 |
2503.92 |
120 |
19.97 |
28.34 |
|
12.73 |
75 |
42.30 |
75 |
19.46 |
27.14 |
|
15.19 |
313 |
1065.89 |
313 |
20.50 |
31.39 |
|
21.33 |
54 |
107.35 |
54 |
27.72 |
38.04 |
|
1.52 |
1 |
0.08 |
1 |
0.00 |
71.31 |
|
12.67 |
27 |
49.62 |
27 |
21.85 |
39.98 |
|
12.80 |
21 |
50.78 |
21 |
19.78 |
23.10 |
|
17.73 |
23 |
67.62 |
23 |
19.19 |
27.18 |
|
14.27 |
30 |
60.90 |
30 |
16.40 |
25.90 |
|
22.40 |
27 |
73.67 |
27 |
25.14 |
32.86 |
|
15.18 |
55 |
151.42 |
55 |
20.17 |
29.54 |
|
15.29 |
74 |
77.68 |
74 |
22.52 |
32.58 |
|
0.55 |
1 |
0.14 |
1 |
23.83 |
23.82 |
|
22.47 |
40 |
48.56 |
40 |
20.51 |
33.69 |
|
19.72 |
18 |
47.23 |
18 |
19.46 |
21.14 |
|
4.32 |
5 |
52.61 |
5 |
24.68 |
24.48 |
|
17.07 |
20 |
67.83 |
20 |
19.89 |
30.14 |
|
9.20 |
6 |
110.14 |
6 |
26.37 |
31.48 |
|
13.98 |
13 |
168.68 |
13 |
25.26 |
32.71 |
|
18.51 |
14 |
131.30 |
14 |
33.79 |
30.18 |
|
23.27 |
18 |
101.12 |
18 |
25.88 |
35.42 |
|
23.94 |
12 |
26731.42 |
12 |
21.12 |
74.32 |
|
8.67 |
10 |
47.02 |
10 |
28.72 |
37.42 |
|
12.12 |
13 |
39.30 |
13 |
20.21 |
34.51 |
|
15.71 |
12 |
130.47 |
12 |
18.32 |
25.97 |
|
7.57 |
7 |
41.46 |
7 |
20.83 |
30.73 |
|
6.71 |
4 |
10.61 |
4 |
20.72 |
21.94 |
|
12.64 |
9 |
30.71 |
9 |
25.56 |
35.76 |
|
10.74 |
2 |
16.61 |
2 |
24.16 |
34.50 |
|
11.95 |
60 |
51.91 |
60 |
21.47 |
32.96 |
|
0.92 |
1 |
0.01 |
1 |
31.43 |
55.06 |
|
9.50 |
13 |
25.08 |
13 |
34.05 |
43.71 |
|
13.18 |
14 |
46.73 |
14 |
25.37 |
32.24 |
|
18.29 |
5 |
37.57 |
5 |
16.95 |
35.86 |
|
19.25 |
11 |
201.01 |
11 |
21.03 |
40.57 |
|
10.24 |
6 |
49.64 |
6 |
22.54 |
31.62 |
|
11.17 |
10 |
285.77 |
10 |
21.81 |
36.60 |
|
4.48 |
1 |
188.13 |
1 |
21.41 |
36.55 |
|
14.89 |
5 |
78.10 |
5 |
24.35 |
47.46 |
|
19.54 |
3 |
243.17 |
3 |
22.04 |
59.02 |
|
6.66 |
4 |
33.78 |
4 |
28.64 |
30.16 |
|
30.04 |
10 |
556.73 |
10 |
50.00 |
81.48 |
|
7.55 |
12 |
87.93 |
12 |
21.63 |
40.84 |
|
7.10 |
5 |
17.21 |
5 |
20.37 |
21.93 |
|
15.52 |
8 |
40.87 |
8 |
29.17 |
28.55 |
|
18.84 |
8 |
17.01 |
8 |
26.86 |
32.72 |
|
18.60 |
6 |
138.16 |
6 |
20.78 |
35.66 |
|
12.84 |
56 |
64.07 |
56 |
21.51 |
35.15 |
|
8.76 |
2 |
44.33 |
2 |
41.18 |
78.89 |
|
19.48 |
10 |
36.81 |
10 |
26.62 |
40.98 |
|
15.97 |
17 |
196.96 |
17 |
16.99 |
45.95 |
|
20.61 |
5 |
792.27 |
5 |
25.03 |
45.39 |
|
- | - |
- | - |
14.47 |
17.97 |
|
- | - |
- | - |
15.37 |
16.50 |
|
- | - |
- | - |
17.88 |
22.69 |
|
- | - |
- | - |
15.39 |
17.93 |
|
- | - |
- | - |
15.06 |
22.82 |
|
- | - |
- | - |
26.08 |
21.68 |
|
- | - |
- | - |
15.45 |
20.67 |
|
- | - |
- | - |
18.82 |
22.19 |
|
- | - |
- | - |
22.63 |
24.04 |
|
- | - |
- | - |
18.00 |
18.69 |
|
- | - |
- | - |
15.87 |
22.56 |
|
- | - |
- | - |
19.40 |
18.47 |
|
21.91 |
3 |
270.57 |
3 |
25.33 |
27.73 |
|
20.23 |
4 |
70.08 |
4 |
19.68 |
54.24 |
|
21.87 |
5 |
120.43 |
5 |
33.30 |
30.84 |
|
20.61 |
14 |
105.74 |
14 |
24.51 |
40.18 |
|
22.39 |
4 |
216.62 |
4 |
18.93 |
31.34 |
|
10.84 |
3 |
211.12 |
3 |
23.13 |
25.05 |
|
10.55 |
6 |
753.69 |
6 |
20.78 |
62.47 |
|
17.94 |
6 |
39.03 |
6 |
18.84 |
29.52 |
|
20.84 |
7 |
39.49 |
7 |
33.26 |
40.07 |
|
14.23 |
18 |
58.09 |
18 |
25.08 |
42.71 |
|
12.50 |
11 |
50.10 |
11 |
24.96 |
49.65 |
|
21.49 |
20 |
59.34 |
20 |
21.83 |
38.84 |
|
19.44 |
10 |
21.71 |
10 |
31.66 |
41.23 |