Table 2 The energies (Kcals/mole) for reactions of Path I and Path II
From: Ab Initio Studies of the Reaction of Hydrogen Transfer from DNA to the Calicheamicinone Diradical
Reaction | Energy a | |
|---|---|---|
HF/6-31G* | LMP2/6-31G*// HF/6-31G* | |
1 + 2 = 3 + 4 | 10.668 | 19.327 |
1 + 2 = 3 + 5 | 11.546 | 20.519 |
1 + 2 = 7 + 4 | 13.540 | 23.845 |
1 + 2 = 7 + 5 | 14.495 | 25.037 |
3 + O2 = 8 | 28.142 | 27.177 |
7 + O2 = 9 | 32.467 | 36.230 |
1+2+2=6+3+3 | 25.979 | 37.650 |
1+2+2=6+3+7 | 28.928 | 42.105 |
1+2+2=6+7+7 | 31.877 | 46.561 |