Subject: summary

From: "XIE, NING" <[email-masked]>
Date: Wed, 04 Jun 1997 22:10:49 -0600 (CST)

Hi, there,
Thanks to those who replied to my question as cited below. Here is the
summary of the discussion.

My question:
> 
> Hi, there,
> I need to calculate the energies of HOMO for some para-substituted phenyl
> methyl sulfides such as p-MeOPhSCH3, p-MePhSCH3, p-FPhSCH3, p-ClPhSCH3,
> p-NO2PhSCH3, PhSCH3 and their corresponding sulfoxides, and probably
> CH3SCH3 or (n-butyl)2S too. I have software like Gaussian 94 and Hyperchem
> at hand. I am wondering if someone can give me some suggestions that what
> kind of method (semi-empiracal or ab initio) and force field/basis set
> will work well with these compounds, I mean, give decent results? We tried
> HF/6-31G*  and becke3LYP/6-31G* on two compounds and got quite different
> results (on Gaussian94).
> Any infomation is appreciated.
> Thank you for your time. I'll summerize the discussion.
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