Peculiarities in the infrared emission of polycyclic aromatic hydrocarbon-C60 adducts

Open Access

Table A.1

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

PAH	${S F}_{3}^{D 3}$ $\[\mathrm{SF}_{3}^{\mathrm{D} 3}\]$	${S F}_{3 e m p}^{D 3}$ $\[\mathrm{SF}_{3 ~\mathrm{emp}}^{\mathrm{D} 3}\]$
In	0.9852⁽¹⁾	0.9852
	0.9675⁽²⁾	0.9675
	0.9614⁽³⁾	0.9090

Iyl	0.9838	0.9838
	0.9664	0.9664
	0.9627	0.9103

An	0.9807	0.9807
	0.9711	0.9711
	0.9610	0.9086

Tn	0.9818	0.9818
	0.9679	0.9679
	0.9614	0.9090

Pn	0.9848	0.9848
	0.9648	0.9648
	0.9618	0.9094

Notes. The scaling factors from our 6-31+G(d)/B3LYP+GD3 ( ${S F}_{3}^{D 3}$ $\[\mathrm{SF}_{3}^{\mathrm{D} 3}\]$ ) method and their corresponding empirical-corrected ( ${S F}_{3 e m p}^{D 3}$ $\[\mathrm{SF}_{3 ~\mathrm{emp}}^{\mathrm{D} 3}\]$ ) are reported. The legends remain as in Table 1.

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