Table 2. CCSD-in-HF/aug-cc-pVTZ/cc-pVDZ Core Excitations out of the Nitrogen 1s Orbitals for Adenosine (Conformer 1)a.
| nitrogen | ω1 (Δω1) | ω2 (Δω2) | ω3 (Δω3) | ω4 (Δω4) | ω5 (Δω5) | ω6 (Δω6) |
|---|---|---|---|---|---|---|
| N1 | 403.850 (0.013) | 405.526 (0.038) | 406.474 (0.140) | 406.854 (0.224) | 406.961 (0.123) | 407.232 (0.251) |
| N2 | 403.269 (0.004) | 403.522 (0.008) | 404.461 (0.004) | 405.508 (0.004) | 405.874 (0.016) | 405.957 (0.010) |
| N3 | 400.815 (0.004) | 404.119 (0.031) | 404.300 (0.011) | 404.818 (0.018) | 404.998 (0.076) | 405.187 (0.054) |
| N4 | 401.021 (<0.001) | 402.855 (0.002) | 404.074 (0.032) | 404.807 (0.023) | 405.068 (0.052) | 405.226 (0.030) |
| N5 | 401.178 (0.001) | 402.045 (0.001) | 403.726 (0.003) | 404.426 (0.007) | 404.736 (0.014) | 404.888 (0.008) |
a
Excitation energies, ωi, and errors with respect to CCSD, Δωi, are given in eV.