Table 2. Calculated Rydberg binding energy (in eV) of 3sD and 3sL states for MP2 optimized DMP-L+ and DMP-D+ structures using the EOM-CCSD and PZ-SIC methods.
Method | 3sD | 3sL |
---|---|---|
PZ-SIC | 2.71 | 2.87 |
EOM-CCSD | 2.65 | 2.72 |
Experiment | 2.70 (0.03) | 2.81 (0.04) |
EOM-CCSD, equation of motion coupled cluster method with single and double excitations; PZ-SIC, Perdew and Zunger self-interaction correction.