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Energies, ZPE, and relative energies
| Ion | MP2/6-31G**//MP2/6-31G**(ZPE) | MP4(SDTQ)/6-311G**//MP2/6-31G** | Relative energy, kcal/mol |
|---|---|---|---|
| 1 | 194.10472 (78.0) | 194.25351 | 0.0 |
| 2 | 194.04983 (75.4) | 194.19967 | 31.2 |
Energies are in minus arbitrary units. ZPE is in kcal/mol at MP2/6-31G** level scaled by a factor of 0.93. Relative energies are based on MP4(SDTQ)/6-311G**//MP2/6-31G** + ZPE.
