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. Author manuscript; available in PMC: 2011 Sep 1.
Published in final edited form as: J Am Chem Soc. 2006 Mar 22;128(11):3543–3553. doi: 10.1021/ja0525859

Table 1.

Calculated relative energy difference and percentage of transition structures TS13 in the gas phase and water at 0 °C.

Transition Structure Gas phase Water
Energy Difference (kcal/mol) Percent Energy Difference (kcal/mol) Percent
TS13 (E)-a1-endo 0.0 35 1.8 4
TS13 (E)-a1-exo 0.9 6 3.9 0
TS13 (E)-a2-endo 3.9 0 5.5 0
TS13 (E)-a2-exo 4.6 0 6.2 0
TS13 (E)-c1-endo 0.4 16 5.4 0
TS13 (E)-c1-exo 1.2 4 6.4 0
TS13 (E)-c2-endo 3.1 0 6.6 0
TS13 (E)-c2-exo 5.5 0 7.8 5
TS13 (Z)-a1-endo 3.9 0 4.4 0
TS13 (Z)-a1-exo 5.4 0 5.6 0
TS13 (Z)-a2-endo 0.4 18 0 96
TS13 (Z)-a2-exo 1.4 3 5.6 0
TS13 (Z)-b2-endo 1.4 3 6.3 0
TS13 (Z)-b2-exo 2.2 1 6.9 0
TS13 (Z)-c2-endo 0.5 13 4.5 0
TS13 (Z)-c2-exo 1.7 2 5.7 0