Table 10.
Proton transfer energies (kcal/mol) for A + H3O+ → AH+ + H2Oa
| A | PMO | MNDO | AM1 | PM3 | PDDG/PM3 | RM1 | PM3-D | PM6 | reference | source |
|---|---|---|---|---|---|---|---|---|---|---|
| H2 | 27.7 | 63.8 | 26.4 | 16.1 | 4.9 | 27.8 | 25.4 | −7.3 | 66.7 | 51 |
| OH− | −220.0 | −250.3 | −247.8 | −248.4 | −248.3 | −246.6 | −249.8 | −216.7 | −223.1 | 27,41,42,52 |
| OH | 17.1 | 14.6 | 12.6 | 8.9 | 8.7 | 13.2 | 8.3 | 0.1 | 26.0 | 41 |
| H2O2 | 7.6 | 20.5 | 11.7 | 3.2 | 9.6 | 15.8 | 8.5 | 0.5 | 9.7 | 41,42,53 |
| HO2 | 13.8 | 17.6 | 10.2 | 0.5 | 2.0 | 10.8 | 3.6 | −7.1 | 7.8 | 51 |
| O3 | 20.3 | 109.5 | 108.5 | 100.5 | 111.0 | 106.1 | 97.4 | −8.9 | 17.4 | 51 |
| MUDb | 10.3 | 25.7 | 29.0 | 31.7 | 34.0 | 28.8 | 28.5 | 26.1 |
a
For all NDDO calculations in this table, the geometry of each reactant and product was optimized at the level under consideration.
b
Mean unsigned deviation from reference values, which are based on the sources indicated in the last column