7HQ-(NH3)3

Method

• wB97X-D/6-31G(d,p)
• Q-Chem

Results

Optimized Structures

bridge / S₀ / enol

bridge / S₀ / keto

bridge / S₁ / enol

bridge / S₁ / keto

extend / S₀ / enol

extend / S₀ / keto

extend / S₁ / enol

extend / S₁ / keto

cyclic / S₀ / enol

cyclic / S₁ / enol

Energies

• Data

References

• C. Tanner, C. Manca, S. Leutwyler, Probing the Threshold to H Atom Transfer Along a Hydrogen-Bonded Ammonia Wire, Science 302 (2003) 1736-1739.