Details of SCIPCM calculations
The calculations presented in this talk are medium level; no account is taken
of electron correlation, zero point vibrational energy or explicit solvent structure:
RHF/6-31G*//6-31G*
Dielectric constant: 80
Isodensity level: 0.0004
Calculations at this level should be used in conjunction with
experimental data; can address questions like:
What is likely effect of electron-withdrawing substituent?
What do we expect if system is fused to a 5-ring rather than
6-ring?
How should equilibrium shift on moving to lower polarity
solvent?