| Empirical | Chemical Name | Expt. |
PM7 |
PM6 |
RM1 |
PM3 |
AM1 |
MNDOD |
MNDO |
| C3PH9O | Trimethylphosphine oxide | -102.20 |
15.03 |
6.53 |
-2.12 |
19.41 |
0.60 |
-3.34 |
59.28 |
| C18PH15O | Triphenyl phosphine oxide | 13.10 |
1.20 |
-4.89 |
-19.56 |
20.71 |
-7.93 |
-24.33 |
48.27 |
| CPH5O3 | Methylphosphonic acid | -204.40 |
0.38 |
9.64 |
-10.03 |
-4.69 |
-21.95 |
-12.08 |
51.58 |
| C2PH7O3 | Ethylphosphonic acid | -210.10 |
5.30 |
11.27 |
-5.60 |
0.47 |
-18.71 |
-11.98 |
50.94 |
| C3PH9O3 | Trimethyl phosphite | -168.30 |
10.90 |
11.06 |
-2.89 |
-14.01 |
-17.42 |
-7.98 |
-35.78 |
| C6PH15O3 | Triethyl phosphite | -195.90 |
-9.17 |
9.96 |
5.39 |
-12.71 |
-11.32 |
5.38 |
-19.96 |
| C8PH19O3 | Di-isopropyl ethylphosphonate | -236.40 |
13.13 |
4.60 |
18.40 |
30.37 |
12.80 |
15.31 |
75.90 |
| C9PH21O3 | Tri-isopropyl phosphite | -223.30 |
-8.85 |
2.44 |
16.02 |
10.50 |
28.88 |
32.12 |
0.76 |
| CPH4O4 | Methyl phosphate anion | -288.70 |
5.72 |
3.97 |
1.15 |
6.39 |
-15.88 |
-28.87 |
61.51 |
| CPH5O4 | Methyl phosphate | -247.30 |
-1.85 |
6.10 |
-13.25 |
-13.17 |
-30.19 |
-24.28 |
44.54 |
| C2PH4O4 | Ethylene phosphate anion | -274.20 |
-0.15 |
-5.00 |
-2.09 |
1.65 |
-16.77 |
-31.05 |
52.97 |
| C2PH5O4 | (C2H4)PO4H | -227.40 |
-10.56 |
-7.10 |
-16.16 |
-20.47 |
-33.41 |
-25.12 |
35.67 |
| C2PH5O4 | Ethylene phosphate | -233.20 |
-4.86 |
-3.20 |
-10.88 |
-14.96 |
-29.14 |
-18.76 |
38.74 |
| C2PH6O4 | Dimethyl phosphate anion | -285.50 |
11.35 |
4.38 |
5.52 |
11.49 |
-9.24 |
-27.15 |
62.11 |
| C2PH7O4 | Dimethyl hydrogen phosphate | -247.00 |
7.49 |
8.02 |
-3.82 |
-4.17 |
-19.49 |
-16.93 |
49.35 |
| C3PH8O4 | Methyl ethyl phosphate anion | -292.30 |
9.82 |
2.35 |
6.82 |
13.57 |
-8.92 |
-25.06 |
63.99 |
| C3PH9O4 | Trimethyl phosphate | -242.60 |
11.07 |
4.42 |
1.24 |
2.55 |
-14.89 |
-16.10 |
49.20 |
| C6PH15O4 | Triethyl phosphate | -273.40 |
16.04 |
6.86 |
14.49 |
21.09 |
-2.91 |
-0.19 |
63.78 |
| C12PH27O4 | Tri-n-butyl phosphate | -302.70 |
15.04 |
7.56 |
13.84 |
17.95 |
-14.61 |
-0.39 |
65.01 |
| C18PH15O4 | Triphenyl phosphate | -144.40 |
-19.62 |
-5.34 |
0.07 |
9.34 |
3.91 |
-12.12 |
47.94 |
| C2PH7O5 | (C2H4)(PO4H2)-OH | -286.30 |
-1.55 |
-15.87 |
-45.39 |
-30.91 |
-72.61 |
-3.30 |
42.31 |
| C3PH8O5 | (C2H4)(PO4H)-OMe, anion | -328.60 |
23.65 |
-3.56 |
-15.82 |
-3.44 |
-37.04 |
0.96 |
67.55 |
| CP3H6O10 | Methyl triphosphate anion | -724.70 |
10.05 |
13.71 |
-12.63 |
-5.24 |
-63.59 |
-62.44 |
180.25 |
| CP3H7O10 | Methyl triphosphate | -637.30 |
-21.91 |
6.02 |
-50.34 |
-54.41 |
-102.17 |
-74.18 |
140.37 |