. 2017 Feb 28;4(4):044008. doi: 10.1063/1.4977735

TABLE I.

Ionization (D₀) and vertical excitation energies of benzene, toluene, and –p-xylene calculated using SA-CASSCF//CCSD/aug-cc-pvdz. The probe energies (hν_probe) and the electron kinetic energies (eKE) of the resulting photoelectrons are also summarized. The grey/shaded regions can be white/clear. They were only included to separate the toluene results from those of benzene and p-xylene.

	Benzene		Toluene		p-Xylene
hν_probe	4.44		4.35		4.2
D₀	9.24		8.8		8.4
	Vertical excitation (eV)	eKE (eV)	Vertical excitation (eV)	eKE (eV)	Vertical excitation (eV)	eKE (eV)
S₂	6.03^a	1.2	5.83^a	1.38	5.68^a	1.48
S₁	4.72^a	“0”	4.64^a	0.19	4.55^a	0.35
T₃	5.6 ± 0.2^b	0.4 ± 0.2	5.5 ± 0.2^b	1.05 ± 0.2	5.3 ± 0.2^c	1.1 ± 0.2
T₂	4.7 ± 0.2^b	…	4.5 ± 0.2^b	0.05 ± 0.2	4.3 ± 0.2^c	0.1 ± 0.2
T₁	3.7 ± 0.2^d	…	3.6 ± 0.2^e	…	3.5 ± 0.2^c	…

^{^a}

Reference 71.

^{^b}

Reference 72.

^{^c}

From Ref. 72 adjusted slightly to match the current calculations.

^{^d}

Average of Refs. 72 and 75 and in agreement with the current calculations.

^{^e}

Average of Refs. 72 and 76 and in agreement with the current calculations.