量子化学計算結果（Sulfoxide, Selenoxide）
Allyl Methyl Sulfoxide から Allyl Methanesulfenate への転位
| Calculation Level | ΔE / kcal mol-1 (vs Sulfoxide) | |
| TS | Sulfenate | |
| Experimental | 25.9 | — |
| B3LYP/6-31G* | 16.080 | -9.006 |
| B3LYP/6-31+G* | 17.432 | -6.165 |
| HF/6-31+G* | 37.623 | -12.509 |
| MP2/6-31+G* | 19.326 | -4.025 |
| MP3/6-31+G*//MP2/6-31+G* | 26.396 | -8.680 |
| MP4(D)/6-31+G*//MP2/6-31+G* | 24.277 | -8.375 |
| MP4(DQ)/6-31+G*//MP2/6-31+G* | 27.322 | -8.382 |
| MP4(SDQ)/6-31+G*//MP2/6-31+G* | 24.466 | -6.972 |
| QCISD/6-31+G*//MP2/6-31+G* | 24.147 | -7.187 |
| QCISD(T)/6-31+G*//MP2/6-31+G* | 20.261 | -6.510 |
| CCSD/6-31+G*//MP2/6-31+G* | 25.073 | -7.881 |
| CCSD(T)/6-31+G*//MP2/6-31+G* | 20.376 | -6.747 |
Allyl Methyl Selenoxide から Allyl Methaneselenenate への転位
| Calculation Level | ΔE / kcal mol-1 (vs Selenoxide) | |
| TS | Selenenate | |
| B3LYP/6-31G* | 10.608 | -15.316 |
| B3LYP/6-31+G* | 13.451 | -10.327 |
| B3LYP/6-311++G** | 11.858 | -15.327 |
| HF/6-31+G* | 31.095 | -19.276 |
| MP2/6-31+G* | 12.979 | -8.630 |
| MP3/6-31+G*//MP2/6-31+G* | 20.654 | -13.819 |
| MP4(D)/6-31+G*//MP2/6-31+G* | 18.515 | -13.071 |
| MP4(DQ)/6-31+G*//MP2/6-31+G* | 21.257 | -13.221 |
| MP4(SDQ)/6-31+G*//MP2/6-31+G* | 18.800 | -11.306 |
| MP4(SDTQ)/6-31+G*//MP2/6-31+G* | 12.664 | -8.905 |
| QCISD/6-31+G*//MP2/6-31+G* | 19.019 | -11.325 |
| QCISD(T)/6-31+G*//MP2/6-31+G* | 15.352 | -10.445 |