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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

mPW1PW91/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5143.3479601     -5143.7379020     0.3899419     0.0000000 5143.7379020
cm-1   185.5     162.4     23.1      
eV -139957.616 0.023 -139957.593 -139968.227 0.020 -139968.206 10.611 0.003 10.614 0.000 139968.227
A scaling factor of 0.9518 was used for the vibrational zero-point energy (VZPE).