Previous PageNext Page

3.1 Properties of Ensembles and Molecules

property/
descriptor

available for a

stored under the keyword

unit

further information

standard heat of formation

Ensemble

/EDELTAHF

kJ/mol

 
 

Molecule

/DELTAHF

kJ/mol

4.1

molecular polarizability

Ensemble

/EPOLARIZ

Å3

 
 

Molecule

/POLARIZA

Å3

4.7

aromatic delocalization energy

Ensemble

/ESTABIL

kJ/mol

 
 

Molecule

/STABIL

kJ/mol

-

ring strain energy

Ensemble

/ESTRAIN

kJ/mol

 
 

Molecule

/STRAIN

kJ/mol

-

number of aromatic atoms

Ensemble

/EAROMAT

-

 
 

Molecule

/AROMAT

-

-

number of atoms

Ensemble

/ENATOMS

-

 
 

Molecule

/NATOMS

-

-

         

number of free electrons

Ensemble

/ENFREEEL

-

 
 

Molecule

/NFREEEL

-

-

number of -centers

Ensemble

/EPICENTE

-

 
 

Molecule

/PICENTER

-

-

number of free electrons

Ensemble

/ERADICAL

No.

 
 

Molecule

/RADICAL

No.

-

sum of formal positive charges

Ensemble

/EPOSCHAR

electron units

 
 

Molecule

/POSCHARG

electron units

-

sum of formal negative charges

Ensemble

/ENEGCHAR

electron units

 
 

Molecule

/NEGCHARG

electron units

-

number of different molecule hash codes

Ensemble

/NHASHMOL

-

ref(1)

number of different atom hash codes

Ensemble

/NHASHATO

-

ref(1)

number of different bond hash codes

Ensemble

/NHASHBON

-

ref(1)

ensemble hash code

Ensemble

/ENSHASH

-

ref(1)

molecule hash code

Molecule

/MOLHASH

-

ref(1)

molecule hash group

Molecule

/MHASHGRP

-

ref(1)

Table 1. All descriptors for ensembles and molecules

ref(1): W.-D. Ihlenfeldt, J. Gasteiger, J. Comput. Chem, 8, 793-813 (1994)

Previous PageTop Of PageNext Page