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Appendix A. Keyword Reference |  |
| BETA | ||
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Appendix A. Keyword Reference | |
BETA — Specify beta of the desired solvent.
BETA=n.nn
The BETA=n.nn keyword specifies beta of the desired solvent
for an SM5-organic calculation. BETA is defined to be the value that Abraham[49]
[50]
calls the sum of beta_sub_2 and it denotes a solvent molecule’s ability to accept
a hydrogen bond. The file solvent.data
contains values of BETA for 178 common organic solvents.
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Copyright © 1992-2013 Semichem, Inc. All rights reserved. |
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| AVEPMO |  |
BFGS |