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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B3LYPultrafine/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5123.1949395     -5123.5819245     0.3869850     0.0000000 5123.5819245
cm-1   147.7     140.2     7.5      
eV -139409.224 0.018 -139409.206 -139419.754 0.017 -139419.737 10.530 0.001 10.531 0.000 139419.754
A scaling factor of 0.9649 was used for the vibrational zero-point energy (VZPE).