Keyword category:

Solvation: AMSOL

FACARB

FACARB — Specify the fraction of non-hydrogenic solvent atoms that are carbon atoms contained in an aromatic ring.

Usage

FACARB=n.nn

Description

The FACARB=n.nn keyword specifies the fraction of non-hydrogenic solvent atoms that are carbon atoms contained in an aromatic ring. Hence, the value must necessarily be between zero and one for all solvents. The file solvent.data contains values of FACARB for 178 common organic solvents, but FACARB can be calculated simply for any organic solvent.

Abbreviation:

none

Requires:

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

Required by:

none

Default value:

none

See also:

SOLVNT