Table 2.

Dielectric properties of CcO obtained in conventional Poisson calculations. Reaction-field energies are given in kcal∕mol.

CcO structure	$\Delta G_{\mathrm{el}}^{\mathrm{rf}}$	Dry CcO			CcO with water cavity
		$\Delta G_{\mathrm{MD}}^{\mathrm{rf}}$	$\Delta G_{\mathrm{tot}}^{\mathrm{rf}}$	εp	$\Delta G_{\mathrm{MD}}^{\mathrm{rf}}$	$\Delta G_{\mathrm{tot}}^{\mathrm{rf}}$	εcav
rcs				2.62			79
⟨r⟩0	−37.8	−15.7	−45.6	2.57	−29.6	−52.5	Infinitya
⟨r⟩1				2.70			14

^aThe actual adjusted value is 10⁵.