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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B2PLYP/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 -5142.0741073     -5142.4602084     0.3861011     0.0000000 5142.4602084
cm-1   174.3     156.7     17.6      
eV -139922.952 0.022 -139922.931 -139933.459 0.019 -139933.439 10.506 0.002 10.509 0.000 139933.459
A scaling factor of 0.9524 was used for the vibrational zero-point energy (VZPE).