Experimental bond valence, S, (Apparent valence): The bond valence obtained from the observed bond length using the empirical correlation expressed by the bond valence parameters.
All the parameters were estimated using the empirical Bayes approach.
Amino acid sequences were simulated using the empirical JTT model.
The first of these employs a semi-empirical description of the reactive part, using approaches such as AM1/d [75], orthogonalization corrections (OMx-D) [76,77], SCC-DFTB [62,63], or the empirical valence bond (EVB) approach [52,78].
Analysis of the applicability of different electronegativity scales (XAllen, XPauling, and XMulliken) as a replacement for the empirical valence electron concentration (VEC) parameter to determine High Entropy Alloy (HEA) solid-solution stability is performed, using statistical methods (via cluster analysis and probability density function).
Such an approach is provided by the empirical valence bond method.
The computational method of choice in this work was the empirical valence bond (EVB) approach, which is a semiempirical multiscale approach to describe chemical reactivity based on valence bond theory.
For the other metal ions the Ca-valence sum, that is, the bond valence sum calculated using the Ca−O bond valence parameters, is not expected to yield the correct atomic valence.
In 1996 Wang and Liebau 99) observed, that using the tabulated bond valence parameters of Brese and O'Keeffe, 74) the valence sum rule is not always obeyed around atoms with lone pairs, the valence sum being larger the greater the distortion.
These are generated using the valence state combination model presented in a separate publication [21].
