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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

mPW1PW91/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5148.2843457     -5148.6738629     0.3895172     0.0000000 5148.6738629
cm-1   178.6     156.7     21.9      
eV -140091.942 0.022 -140091.919 -140102.541 0.019 -140102.521 10.599 0.003 10.602 0.000 140102.541
A scaling factor of 0.954 was used for the vibrational zero-point energy (VZPE).