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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B2PLYP/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5142.0501679     -5142.4326571     0.3824892     0.0000000 5142.4326571
cm-1   174.3     158.0     16.3      
eV -139922.301 0.022 -139922.279 -139932.709 0.020 -139932.689 10.408 0.002 10.410 0.000 139932.709
A scaling factor of 0.9492 was used for the vibrational zero-point energy (VZPE).