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Appendix A. Keyword Reference |  |
| FEHALO | ||
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Appendix A. Keyword Reference | |
FEHALO — Specify the fraction of non-hydrogenic solvent atoms that are electronegative halogen atoms.
FEHALO=n.nn
The FEHALO=n.nn keyword specifies the fraction of
non-hydrogenic solvent atoms that are electronegative halogen atoms (fluorine, chlorine, and
bromine). Hence, the value must necessarily be between zero and one for all solvents. The file
solvent.data
contains values of FEHALO for many common organic solvents, but FEHALO can be
calculated simply for any organic solvent.
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Copyright © 1992-2013 Semichem, Inc. All rights reserved. |
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FILL |