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. 2024 Oct 28;25(23):e202400547. doi: 10.1002/cphc.202400547

Figure 4.

Figure 4

Comparison of the scaled and unscaled harmonic IR spectrum of the closed form of the protonated LeuEnk polypeptide at the r2SCAN‐3c level of theory with the experimental data from Ref. [33]. The numerical experimental data were extracted from the manuscript images using WebPlotDigitizer software. [69]