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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B2PLYP=FULLultrafine/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 -5142.0910844     -5142.4772208     0.3861364     0.0000000 5142.4772208
cm-1   183.5     165.3     18.2      
eV -139923.414 0.023 -139923.392 -139933.922 0.020 -139933.901 10.507 0.002 10.510 0.000 139933.922
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).