Table 4 Effect of initial geometry on the time of π-stacking formation (in fs) in (Bz)3+ (no-H2O) and (Bz)3+-H2O (H2O). Abbreviation “initial geom.” indicates the initial geometry used in the direct AIMD calculation at time zero.

From: Water-accelerated π-Stacking Reaction in Benzene Cluster Cation

direct AIMD

initial geom.

H2O/fs

no-H2O/fs

cam-631 [a]

cam++G [b]

566

1155

cam-631

cam-(2d,p) [c]

567

1075

cam-631

cam-(2d,2p) [d]

520

1607

  1. [a] cam-631: CAM-B3LYP/6-31G(d).
  2. [b] cam++G: CAM-B3LYP/6-311++G(d,p).
  3. [c] cam-(2d,p): CAM-B3LYP/6-311++G(2d,p).
  4. [d] cam-(2d,2p): CAM-B3LYP/6-311++G(2d,2p).
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