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|Title:||On atom-bond connectivity index and its chemical applicability|
|Keywords:||Theoretical chemistry;Atom-bond connectivity index;Heat of formation;Alkanes|
|Abstract:||A critical re-examination confirms that the atom-bond connectivity index (ABC) is well reproducing the heats of formation of alkanes (H°f). Moreover, the simple empirical formula H°f = – (a+b·ABC), with a = 65.98, b = 20.37, reproduces the heats of formation with an accuracy comparable to that of high-level ab initio and DFT (MP2, B3LYP) quantum chemical calculations.|
|Appears in Collections:||IJC-A Vol.51A(05) [May 2012]|
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