property/ |
available for a |
stored under the keyword |
unit |
further information |
standard heat of formation |
Ensemble |
/EDELTAHF |
kJ/mol |
|
Molecule |
/DELTAHF |
kJ/mol |
||
molecular polarizability |
Ensemble |
/EPOLARIZ |
Å3 |
|
Molecule |
/POLARIZA |
Å3 |
||
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)