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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B3LYP/cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5148.0736089     -5148.4595855     0.3859766     0.0000000 5148.4595855
cm-1   175.4     154.0     21.4      
eV -140086.207 0.022 -140086.185 -140096.710 0.019 -140096.691 10.503 0.003 10.506 0.000 140096.710
A scaling factor of 0.9688 was used for the vibrational zero-point energy (VZPE).