Open Access
Table 1
Vertical IPs (in eV) for HCN obtained with cc-pVDZ (BS1), cc-pVTZ (BS2), and cc-pVQZ (BS3) basis sets.
| State | BS1 | BS2 | BS3 | Expt |
|---|---|---|---|---|
| X2Π/(2B1, 2B2) | 13.95 | 13.86 | 13.84 | 13.61(a) 13.82(b) |
| A2Σ+/2A1 | 14.80 | 14.86 | 14.89 | 14.01(a) 13.88(b) |
| B2Σ+/2A1 | 21.12 | 21.15 | 21.19 | 20.61(b) |
| C2Π/(2 B1, 2B2) | 21.20 | 21.18 | 21.21 |
Notes. (a)From Kreile et al. (1982). (b)From Wells et al. (1999).
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