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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B2PLYP=FULL/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5091.0507167     -5091.3521451     0.3014284     0.0000000 5091.3521451
cm-1   193.9     194.1     -0.2      
eV -138534.535 0.024 -138534.511 -138542.738 0.024 -138542.714 8.202 -0.000 8.202 0.000 138542.738
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).