Table 1
Experimentally derived vs. computed energies of the v = 0 vibrational states of 
, and relative energies.
| State | Experiment (1) | Calculation A | Calculation B | |||
|---|---|---|---|---|---|---|
 |
1099.6 | 0 | −109.017724 | 0 | −109.014939 | 0 |
| a2Πu | 10116.1 | 9016.5 | −108.976659 | 9012.88 | −108.973968 | 8992.10 |
 |
26665.6 | 25566.0 | −108.901214 | 25571.26 | −108.898416 | 25573.90 |
Notes. Experimental energy values are with respect to the minimum of the electronic ground-state potential. Computed energy values are given in Hartree units (Eh), and the experimental and relative energy values are given in cm−1. All calculations are MRCI-F12b with core correlation and relativistic correction (DKHO=8, DKHP=2), A: basis=aug-cc-pCVQZ-F12, B: basis=cc-pVQZ-F12.
References. (1) Singh & Rai (1966).
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