| Empirical | Chemical Name | Expt. | PM7 |
PM6 |
| C3PH9O | Trimethylphosphine oxide | -102.20 | 17.82 | 6.53 |
| C18PH15O | Triphenyl phosphine oxide | 13.10 | -4.02 | -4.89 |
| CPH5O3 | Methylphosphonic acid | -204.40 | 0.55 | 9.64 |
| C2PH7O3 | Ethylphosphonic acid | -210.10 | 4.22 | 11.28 |
| C3PH9O3 | Trimethyl phosphite | -168.30 | 0.82 | 11.06 |
| C6PH15O3 | Triethyl phosphite | -195.90 | -15.92 | 9.96 |
| C8PH19O3 | Di-isopropyl ethylphosphonate | -236.40 | 8.53 | 5.40 |
| C9PH21O3 | Tri-isopropyl phosphite | -223.30 | -17.16 | 2.44 |
| CPH4O4 | Methyl phosphate anion | -288.70 | -0.41 | 3.97 |
| CPH5O4 | Methyl phosphate | -247.30 | -4.28 | 6.10 |
| C2PH4O4 | Ethylene phosphate anion | -274.20 | -8.07 | -5.49 |
| C2PH5O4 | (C2H4)PO4H | -227.40 | -14.77 | -7.10 |
| C2PH5O4 | Ethylene phosphate | -233.20 | -9.38 | -3.19 |
| C2PH6O4 | Dimethyl phosphate anion | -285.50 | 2.39 | 4.40 |
| C2PH7O4 | Dimethyl hydrogen phosphate | -247.00 | 3.19 | 8.01 |
| C3PH8O4 | Methyl ethyl phosphate anion | -292.30 | 0.66 | 2.35 |
| C3PH9O4 | Trimethyl phosphate | -242.60 | 5.12 | 4.40 |
| C6PH15O4 | Triethyl phosphate | -273.40 | 9.74 | 6.80 |
| C12PH27O4 | Tri-n-butyl phosphate | -302.70 | 9.01 | 7.54 |
| C18PH15O4 | Triphenyl phosphate | -144.40 | -24.40 | -4.00 |
| C2PH7O5 | (C2H4)(PO4H2)-OH | -286.30 | -11.88 | -15.90 |
| C3PH8O5 | (C2H4)(PO4H)-OMe, anion | -328.60 | 8.95 | -3.57 |
| CP3H6O10 | Methyl triphosphate anion | -724.70 | 13.24 | 13.71 |
| CP3H7O10 | Methyl triphosphate | -637.30 | -14.46 | 4.08 |