TABLE III.
Uracil. Excitation energies (eV) at the FC geometry and comparison with experimental values from EELS123 and UV absorption spectroscopy.124
| ADC(2) | ADC(2)-x | EOM-CCSD | TDDFT | EELS | UV | |
|---|---|---|---|---|---|---|
| T1() | 3.91 | 3.36 | 3.84 | 3.43 | 3.75 | |
| T2(n) | 4.47 | 3.79 | 4.88 | 4.27 | 4.76 | |
| S1(n) | 4.68 | 3.93 | 5.15 | 4.65 | 5.2 | |
| S2() | 5.40 | 4.70 | 5.68 | 5.19 | 5.5 | 5.08 |
| S3() | 5.97 | 5.39 | 6.07 | 5.70 | … | |
| S5() | 6.26 | 5.32 | 6.74 | 5.90 | 6.54 | 6.02 |