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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

PBEPBE/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5141.9186092     -5142.3086070     0.3899978     0.0000000 5142.3086070
cm-1   143.3     138.3     5.0      
eV -139918.721 0.018 -139918.703 -139929.333 0.017 -139929.316 10.612 0.001 10.613 0.000 139929.333
A scaling factor of 0.9862 was used for the vibrational zero-point energy (VZPE).