minima in the previous modeling steps. Indeed, this accurate and complex model
cannot be obtained by directly trying to adjust Fig. 17c to fit the three data points
starting from the as-calculated DFT values.
Finally, it is worth reflecting on the fact that, although only three experimental
data points were needed to supplement the theoretical calculations, they were at the
same time indispensable to make the predictive power of DFT calculations a reality.
Fig. 17 Example of model development following the incremental tight modeling protocol.
Adapted with permission from [20]. Copyright (2019) American Chemical Society
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M. Jaraíz