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. Author manuscript; available in PMC: 2014 May 13.
Published in final edited form as: Chemistry. 2009 Nov 9;15(44):11842–11852. doi: 10.1002/chem.200901538

Table 4.

NBO second-order perturbation theory analysis of the Fock matrix at the B3LYP/SDD//B3LYP/LANL2DZ level.

Donor–Acceptor Energy [kcalmol−1]
Ci D3d δ
C≡CSiPh3–[18]crown-6 33.2 30.0 3.2
[18]crown-6–C≡CSiPh3 14.7 11.5 3.2