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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP3=FULL/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5145.0699867     -5145.4574792     0.3874925     0.0000000 5145.4574792
cm-1   176.1     156.5     19.6      
eV -140004.474 0.022 -140004.453 -140015.019 0.019 -140014.999 10.544 0.002 10.547 0.000 140015.019
A scaling factor of 0.9326 was used for the vibrational zero-point energy (VZPE).