From: |
"E. Lewars" <elewars (+ at +) alchemy.chem.utoronto.ca> |
Date: |
Thu, 1 May 1997 11:51:22 -0400 (EDT) |
Subject: |
1-3 kcal/mol |
1997 May 1
Hello,
Joseph Bausch asked if an energy difference of 1-3 kcal/mol, i.e. 4-13
kJ/mol, is significant at the MP2(FULL)/6-31G** level.
The answer is no. The highest commonly-used levels, G1 and G2, go well
beyond MP2/6-31*(*) (I think MP2(FULL) and MP2(FC) give about the same results)
in correlation and basis set size, yet claim an accuracy of only about
10 kJ/mol. I think this is about the best accuracy computational chemistry
curently achieves.
E. Lewars
===================
Raw Message Text
|