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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B3LYP/SDD

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -26.3315240     -26.7343963     0.4028723     0.0000000 26.7343963
cm-1   149.8     134.7     15.1      
eV -716.517 0.019 -716.499 -727.480 0.017 -727.463 10.963 0.002 10.965 0.000 727.480
A scaling factor of 0.9613 was used for the vibrational zero-point energy (VZPE).