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Keyword category:

Solvation: AMSOL

ALPHA

ALPHA — Specify alpha of the desired solvent.

Usage

ALPHA=n.n

Description

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[32][33] denotes a solvent molecule's ability to donate a hydrogen bond. The file solvent.data contains values of ALPHA for 178 common organic solvents.

Abbreviation:

none

Requires:

SM5.2, SM5.2R, SM5C, or SM5CR and SOLVNT=GENORG.

Required by:

none

Default value:

none

See also:

SOLVNT

[32]   M.H. Abraham. Chem. Soc. Rev. 1993, 73.

[33]   M.H. Abraham, H.S. Chadha, G.S. Whiting, R.C. Mitchell. J. Pharm. Sci. 1994, 93, 1085.

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