. 2025 Aug 12;129(33):8509–8520. doi: 10.1021/acs.jpcb.5c05298

3. Peaks and Full Width at Half-Maximum (FWHM) for Experimental Raman Spectrum, Computed Raman Spectrum, I _R(ω), Map Frequency Distribution, ω_MAP, and the Frequency Distribution for the 1000 ω_QM1MM3 Frequencies Where Δω_R ≠ 0 .

distribution	PAC peak	PAC fwhm	EBA peak	EBA fwhm
experiment	2127.7	22.1	2111.7	15.5
I_R(ω)	2127.0	8.6	2108.1	6.7
ω_MAP	2130.5	16.0	2110.8	8.0
ω_QM1MM3	2141.0	24.0	2058.0	20.0

Values are presented for each of the two investigated alkynes.

3. Peaks and Full Width at Half-Maximum (FWHM) for Experimental Raman Spectrum, Computed Raman Spectrum, I R (ω), Map Frequency Distribution, ωMAP, and the Frequency Distribution for the 1000 ωQM1MM3 Frequencies Where Δω R ≠ 0 .