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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP4=FULL/daug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5145.1302182     -5145.5179779     0.3877597     0.0000000 5145.5179779
cm-1   183.3     166.4     16.9      
eV -140006.113 0.023 -140006.091 -140016.665 0.021 -140016.644 10.551 0.002 10.554 0.000 140016.665
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).