Subject: 1-3 kcal/mol

From: "E. Lewars" <[email-masked]>
Date: Thu, 1 May 1997 11:51:22 -0400 (EDT)

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
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