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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B2PLYP=FULLultrafine/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5142.0667732     -5142.4493003     0.3825272     0.0000000 5142.4493003
cm-1   174.6     158.7     16.0      
eV -139922.753 0.022 -139922.731 -139933.162 0.020 -139933.142 10.409 0.002 10.411 0.000 139933.162
A scaling factor of 0.9487 was used for the vibrational zero-point energy (VZPE).