|
PM6 |
PM3 |
AM1 |
RM1 |
|PM6| |
|PM3| |
|AM1| |
|RM1| |
|||
|
Ammonia |
4.35 |
4.81 |
7.16 |
17.79 |
4.35 |
4.81 |
7.16 |
17.79 |
||
|
Formamide |
0.01 |
-0.01 |
0.01 |
0.01 |
0.01 |
0.01 |
0.01 |
0.01 |
||
|
Methylamine |
1.34 |
2.05 |
5.20 |
8.71 |
1.34 |
2.05 |
5.20 |
8.71 |
||
|
Acetamide |
0.04 |
-0.02 |
0.02 |
0.03 |
0.04 |
0.02 |
0.02 |
0.03 |
||
|
Dimethylamine |
-1.28 |
1.31 |
4.14 |
1.85 |
1.28 |
1.31 |
4.14 |
1.85 |
||
|
N-Methyl urea |
-3.53 |
-13.68 |
-1.63 |
20.30 |
3.53 |
13.68 |
1.63 |
20.30 |
||
|
N-Methyl acetamide |
0.36 |
-43.34 |
0.39 |
-5.55 |
0.36 |
43.34 |
0.39 |
5.55 |
||
|
Trimethylamine |
-3.50 |
2.32 |
4.37 |
-3.14 |
3.50 |
2.32 |
4.37 |
3.14 |
||
|
N-Methyl glycine |
-0.71 |
2.38 |
3.45 |
2.25 |
0.71 |
2.38 |
3.45 |
2.25 |
||
|
Aniline |
5.43 |
-6.53 |
1.20 |
48.10 |
5.43 |
6.53 |
1.20 |
48.10 |
||
|
p-Amino phenol (PM6) |
1.39 |
-6.11 |
0.03 |
49.04 |
1.39 |
6.11 |
0.03 |
49.04 |
||
|
m-Amino phenol (PM6) |
2.30 |
-16.42 |
-7.08 |
36.91 |
2.30 |
16.42 |
7.08 |
36.91 |
||
|
N-Methylaniline |
-6.22 |
-13.67 |
-6.60 |
30.27 |
6.22 |
13.67 |
6.60 |
30.27 |
||
|
p-Aminobenzoic acid |
15.74 |
-10.73 |
3.95 |
41.28 |
15.74 |
10.73 |
3.95 |
41.28 |
||
|
N,N-Dimethyl aniline |
-20.93 |
-20.32 |
-12.63 |
-22.47 |
20.93 |
20.32 |
12.63 |
22.47 |
||
|
N,N-Dimethyl-p-nitroaniline |
0.13 |
-38.90 |
0.12 |
-32.95 |
0.13 |
38.90 |
0.12 |
32.95 |
||
|
N,N-Dimethyl benzamide |
-5.00 |
-35.51 |
-3.33 |
-24.29 |
5.00 |
35.51 |
3.33 |
24.29 |
||
|
Biphenylamine |
-20.16 |
-27.77 |
5.12 |
17.16 |
20.16 |
27.77 |
5.12 |
17.16 |
||
|
Triphenylamine |
-2.12 |
-38.24 |
-0.50 |
-1.53 |
2.12 |
38.24 |
0.50 |
1.53 |
||
| Average: |
-1.70 |
-13.60 |
0.18 |
9.67 |
4.98 |
14.95 |
3.52 |
19.14 |