Predictive Quantum Vibrational Spectra through Active Learning 4G-NNPs.

While this shift might not be significant for the considered neutral bulk water, in redox systems involving ions with significant charge transfer interactions, the absence of nonlocal electrostatic effects in 2G models is expected to lead to much more substantial uncertainties and deviations in peak positions and lineshapes compared to the corresponding 4G spectra and the reference.

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