Subject: electronic energy from AM1?

From: Jonas Nilsson <[email-masked]>
Date: Tue, 21 Nov 1995 10:03:59 +0100 (CET)

Hallo!
I have a small question concerning the electronic energy parameter 
generated during a AM1 single point calculation. 
We have a dataset consisting of 30 compounds and we are trying to 
correlate physico-chemical parameters with the retention-time (k)
on different HPLC-columns. We have generated around 30 parameters, 
AM1 outputs included. In order to see the influence on the retention 
time from different parameters we have performed a principal 
component analyses and a PLS regression model. The mode seems OK, 
with reasonable Qsq and good fitting. Our problem is that one of 
the more significant components is  explained mainly by the 
Electronic energy. My question therefore is: 
How should this parameter be interpreted? How is this parameter 
calculated and what does it describe?

Thanks, 
jonas

e-mail: [email-masked]