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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP4=FULL/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5145.1242337     -5145.5120030     0.3877693     0.0000000 5145.5120030
cm-1   176.8     160.2     16.6      
eV -140005.951 0.022 -140005.929 -140016.502 0.020 -140016.482 10.552 0.002 10.554 0.000 140016.502
A scaling factor of 0.9693 was used for the vibrational zero-point energy (VZPE).