3.2 Bond Properties

property/descriptor	stored under the keyword	unit	further information
bond dissociation energy (BDE)	/BDE	kJ/mol	4.2
total BDE for breaking s/p bonds	/TBDE	kJ/mol	4.2
mean of effective atom polarizability	/BPOLARIZ	Å3	4.7
difference in -charge	/DQPI	electron units	4.4
difference in -charge	/DQSIG	electron units	4.3
difference in total charge	/DQTOT	electron units	4.5
difference in -electronegativity	/DENPI	eV	4.4
difference in -electronegativity	/DENSIG	eV	4.3
sum of -charges shifted across a bond in all iterations	/SQIT	electron units	4.3
resonance stabilization of a positive charge	/PSTAB	-	4.6
resonance stabilization of a negative charge	/NSTAB	-	4.6
resonance stabilization	/STABRES	-	4.6
delocalization stabilization of a positive charge	/PDELOC	eV	4.6
delocalization stabilization of a negative charge	/NDELOC	eV	4.6
delocalization stabilization	/SDELOC	eV	4.6
size of the smallest ring the bond belongs to	/BRINGSIZ	no. of atoms	-
fraction of s-hybridization	/HYBRIDS	-	-
fraction of p-hybridization	/HYBRIDP	-	-
fraction of d-hybridization	/HYBRIDD	-	-
Bond belongs to an aromatic ring	/BAROMATI	FLAG	-
Bond order	/BOORD	-	-
Number of nonhydrogen neighbor atoms	/NONHNEIG	-	-
Bond hash group	/BHASHGRP	-	ref(1)

Table 2. All bond descriptors

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