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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B2PLYP/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5146.9702653     -5147.3556882     0.3854229     0.0000000 5147.3556882
cm-1   176.4     159.0     17.4      
eV -140056.184 0.022 -140056.162 -140066.671 0.020 -140066.652 10.488 0.002 10.490 0.000 140066.671
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).