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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

M06-2X/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.9293829     -5148.3297364     0.4003534     0.0000000 5148.3297364
cm-1   192.5     168.0     24.4      
eV -140082.283 0.024 -140082.259 -140093.177 0.021 -140093.156 10.894 0.003 10.897 0.000 140093.177
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).