Bond dissociation energies and bond orders of diatomic alkali-earth halides
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چکیده
منابع مشابه
Bond dissociation energies
The bond dissociation energy (enthalpy) is also referred to as bond disruption energy, bond energy, bond strength, or binding energy (abbreviation: BDE, BE, or D) . It is defined as the standard enthalpy change of the following fission: R−X → R + X . The BDE, denoted by Do(R−X), is usually derived by the thermochemical equation, Do(R−X) = ∆fH o(R) + ∆fH o(X) – ∆fH o(RX) . The enthalpy of format...
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Previously, we have put forward the X1 method that combines B3LYP with neural network correction for an accurate yet efficient prediction of thermochemistry. Without paying additional computational cost, X1 reduces B3LYP's mean absolute deviation (MAD) for a set of 92 bond dissociation energies (BDEs) from 5.5 to 2.4 kcal mol(-1). In this work, we extend X1 and propose the X1s method by includi...
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ژورنال
عنوان ژورنال: Canadian Journal of Chemistry
سال: 1985
ISSN: 0008-4042,1480-3291
DOI: 10.1139/v85-524