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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B3LYP/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 -833.4513888     -833.8361507     0.3847619     0.0000000 833.8361507
cm-1   180.7     158.3     22.3      
eV -22679.366 0.022 -22679.343 -22689.836 0.020 -22689.816 10.470 0.003 10.473 0.000 22689.836
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).