electronic energy from AM1?
- From: Jonas Nilsson <J.Nilsson $#at#$ farm.RUG.NL>
- Organization: Pharmacy Dept Groningen University
- Subject: electronic energy from AM1?
- Date: Tue, 21 Nov 1995 10:03:59 +0100 (CET)
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?
e-mail: j.nilsson $#at#$ farm.rug.nl