Table 4. Comparison of the Computed and Experimental Results in eV for the SO2 Moleculea.
| experiment | CVS-ADC(2)-x | CVS-CC2 | CVS-CCSD | |
|---|---|---|---|---|
| main edge (first peak) | 2474.6 | 2475.8 | 2477.1 | |
| Reynaud et al.87 | 2473.2 | 1.4 | 2.6 | 3.9 |
| Bodeur and Esteva88 | 2473.8 | 0.8 | 2.0 | 3.3 |
| second peak | 2479.6 | 2480.5 | 2482.1 | |
| Reynaud et al.87 | 2477.9 | 1.7 | 2.6 | 4.2 |
| Bodeur and Esteva88 | 2478.4 | 1.2 | 2.1 | 3.7 |
| third peak | 2480.7 | 2481.6 | 2483.1 | |
| Reynaud et al.87 | 2478.7 | 2.0 | 2.9 | 4.4 |
| Bodeur and Esteva88 | 2478.9 | 1.8 | 2.7 | 4.2 |
a
Differences from the experimental values are shown in each column.