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Auxiliary Web Material
  Razvan A. Nistor, Jeliazko G. Polihronov, Martin H. Müser, and Nick J. Mosey
J. Chem. Phys. 125, 094108 (2006). (accepted version).

University of Western Ontario
Departments of Physics, Applied Mathematics, and Chemistry
London, Ontario, Canada, N6A 5K7



Overall fit percentages for each SQE Method
on the molecular families listed below.

Family Method (i) Method (ii) Method (iii) Method (iv)
Si-O-H 12% 15% 9.5% 9.4%
Si-C-O-H 13% 27% 12% 12%
C-O-H 33% 45% 12% 6.8%
ALL 41 28% 28% 13% 10%

Molecular Structures:

Click on the name of the molecule to obtain
detailed information about the structure and charges as calculated by
the four Split-Charge equilibration methods.
(ESP charges listed in the tables are the actual quantum chemical ab initio charges.)

Site Design: R. Nistor
& J. Polihronov
© 2005

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