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Home ChemPack TRANSPEC Data Exchange Format Keywords /FORMUL
See also: Other keywords 

/FORMUL

Key line: 
 
/FORMUL,n,NElForm            (A7,1X,I4,1X,I4)
Data line: 
 
NElForm*(AtSymb,NAtom)       (1X,A6,1X,I4) or 
NElForm*(AtSymb,AtWgt,NAtom) (1X,A2,1X,I3,1X,I4) 
maximum of 5 elements per line !
Default: NElForm = 0

The molecular formula is stored as a combination of atomic symbol and number of atoms. The atomic weight may be specified optionally. If no explicit atomic weight is specified, it is is assumed to be the weight of the most abundant isotope. From these two possibilities two alternative formats can be used for denoting a single type of atoms: (1) the atomic symbol only (format A6) or (2) the atomic symbol and the nominal atomic mass (format A2,1X,I3).


Last Update: 2023-Feb-06