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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B3PW91/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5142.6861825     -5143.0900530     0.4038705     0.0000000 5143.0900530
cm-1   146.4     139.7     6.7      
eV -139939.608 0.018 -139939.590 -139950.598 0.017 -139950.580 10.990 0.001 10.991 0.000 139950.598
A scaling factor of 0.9577 was used for the vibrational zero-point energy (VZPE).