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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B3LYPultrafine/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5148.0665446     -5148.4530246     0.3864801     0.0000000 5148.4530246
cm-1   175.0     153.4     21.6      
eV -140086.015 0.022 -140085.993 -140096.532 0.019 -140096.513 10.517 0.003 10.519 0.000 140096.532
A scaling factor of 0.9667 was used for the vibrational zero-point energy (VZPE).