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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B2PLYP=FULL/cc-pVTZ-PP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -832.5907015     -832.9743926     0.3836911     0.0000000 832.9743926
cm-1   182.5     163.6     18.9      
eV -22655.945 0.023 -22655.923 -22666.386 0.020 -22666.366 10.441 0.002 10.443 0.000 22666.386
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).