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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B3PW91/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.8761570     -5148.2664786     0.3903216     0.0000000 5148.2664786
cm-1   176.7     154.1     22.5      
eV -140080.834 0.022 -140080.812 -140091.455 0.019 -140091.436 10.621 0.003 10.624 0.000 140091.455
A scaling factor of 0.965 was used for the vibrational zero-point energy (VZPE).