Open Access

Table 1

Frequency-range-specific scaling factors for the PAHs in Figure 1.

PAH SF3AMES$\[\mathrm{SF}_{3}^{\mathrm{AMES}}\]$ SF3B3LYP$\[\mathrm{SF}_{3}^{\text {B3LYP}}\]$ B3LYP Max.r.e. SF3D3$\[\mathrm{SF}_{3}^{\mathrm{D} 3}\]$ D3 Max.r.e.
In 0.9563 a 0.9834 0.0132 0.9852 0.0269
0.9523 b 0.9677 0.0124 0.9675 0.0151
0.9595 c 0.9612 0.0025 0.9614 0.0023

Iyl 0.9563 0.9830 0.0099 0.9838 0.0093
0.9523 0.9665 0.0074 0.9664 0.0114
0.9595 0.9621 0.0026 0.9627 0.0028

An 0.9794 0.9815 0.0109 0.9807 0.0190
0.9691 0.9734 0.0103 0.9711 0.0114
0.9597 0.9603 0.0001 0.9610 0.0003

Tn 0.9563 0.9830 0.0103 0.9818 0.0118
0.9523 0.9677 0.0120 0.9679 0.0037
0.9595 0.9608 0.0012 0.9614 0.0009

Pn 0.9563 0.9854 0.0402 0.9848 0.0500
0.9523 0.9676 0.0102 0.9648 0.0113
0.9595 0.9612 0.0013 0.9618 0.0010

Notes. The scaling factors from the AMES PAH database (SF3AMES$\[\mathrm{SF}_{3}^{\mathrm{AMES}}\]$) are compared to those from this work: 6-31+G(d)/B3LYP (SF3B3LYP)$\[\left(\mathrm{SF}_{3}^{\text {B3LYP}}\right)\]$ and 6-31+G(d)/B3LYP+GD3 (SF3D3$\[\mathrm{SF}_{3}^{\mathrm{D} 3}\]$). The maximum relative errors (Max.r.e) of the scaled frequencies are also included for both SF3B3LYP$\[\mathrm{SF}_{3}^{\text {B3LYP}}\]$ and SF3D3$\[\mathrm{SF}_{3}^{\mathrm{D} 3}\]$. The specific frequency (or wavelength) range of harmonic frequencies for each scaling factor in this work (SF3B3LYP,SF3D3)$\[\left(\mathrm{SF}_{3}^{\mathrm{B} 3 \mathrm{LYP}}, \mathrm{SF}_{3}^{\mathrm{D} 3}\right)\]$ is according to the standard range set proposed by Zapata Trujillo & McKemmish (2022a,b). The wavelength ranges are highlighted for indene (In) as an example: (a)> 10 μm, (b)5–10 μm, (c)<5 μm. Max.r.e was computed using wavelength units.

Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.

Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.

Initial download of the metrics may take a while.