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Appendix A. Keyword Reference |  |
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Appendix A. Keyword Reference | |
ALPHA — Specify alpha of the desired solvent.
ALPHA=n.n
The ALPHA=n.n keyword specifies alpha of the desired solvent
for an SM5-organic calculation. ALPHA is defined to be the value that Abraham[44]
[45]
denotes a solvent molecule’s ability to donate a hydrogen bond. The file
solvent.data
contains values of ALPHA for 178 common organic solvents.
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Copyright © 1992-2013 Semichem, Inc. All rights reserved. |
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| ALLVEC |  |
AM1 |