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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

QCISD(T)/cc-pVTZ-PP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -831.1023707     -831.4886324     0.3862618     0.0000000 831.4886324
cm-1   182.5     161.1     21.5      
eV -22615.446 0.023 -22615.423 -22625.956 0.020 -22625.936 10.511 0.003 10.513 0.000 22625.956
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).