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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP3=FULL/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5139.7024767     -5140.0874933     0.3850166     0.0000000 5140.0874933
cm-1   170.8     153.2     17.6      
eV -139858.417 0.021 -139858.396 -139868.894 0.019 -139868.875 10.477 0.002 10.479 0.000 139868.894
A scaling factor of 0.9316 was used for the vibrational zero-point energy (VZPE).