CHARGE=n

When the system being studied is an ion, the charge, n, on the ion must be supplied by CHARGE=n. For cations n can be 1, 2, 3, etc.; for anions -1 or -2 or -3, etc. Examples of various charged systems are given in the Table below.

 

Table: Use of CHARGE=n

Ion

Keyword

Ion

Keyword

 

 

 

 

NH4+

CHARGE=1

CH3COO-

CHARGE=-1

C2H5+

CHARGE=1

(COO)=

CHARGE=-2

SO4=

CHARGE=-2

PO4-3

CHARGE=-3

HSO4-

CHARGE=-1

H2PO4-

CHARGE=-1