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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

wB97X-D/CEP-121G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -26.3298513     -26.7354508     0.4055995     0.0000000 26.7354508
cm-1   172.2     156.0     16.3      
eV -716.472 0.021 -716.450 -727.509 0.019 -727.489 11.037 0.002 11.039 0.000 727.509
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).