TABLE V.

Thymine. Excitation energies (eV) at the FC geometry compared with the experimental values from EELS.¹²⁶ The oscillator strengths are from EOM-EE-CCSD and used for the re-assignment.

	ADC(2)	EOM-CCSD	TDDFT	EELS	Osc. strength
T1($\pi {\pi }^{\ast }$)	3.70	3.63	3.19	3.66	…
T2(n${\pi }^{\ast }$)	4.39	4.81	4.25	4.20	…
S1(n${\pi }^{\ast }$)	4.60	5.08	4.64	4.61	0.000 0
S2($\pi {\pi }^{\ast }$)	5.18	5.48	4.90	4.96	0.228 9
T3($\pi {\pi }^{\ast }$)	5.27	5.32	4.61	5.41	….
T4($\pi \text{Ryd}$)	5.66	5.76	5.39	…	…
S3($\pi \text{Ryd}$)	5.71	5.82	5.46	…	0.000 5
T5($\pi {\pi }^{\ast }$)	5.87	5.91	5.10	5.75	…
S4(n${\pi }^{\ast }$)	5.95	6.45	5.72	5.96	0.000 0
S5($\pi {\pi }^{\ast }$)	6.15	6.63	5.87	6.17	0.067 9