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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP4/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5145.0137446     -5145.4001455     0.3864009     0.0000000 5145.4001455
cm-1   175.3     158.0     17.3      
eV -140002.944 0.022 -140002.922 -140013.458 0.020 -140013.439 10.515 0.002 10.517 0.000 140013.458
A scaling factor of 0.9692 was used for the vibrational zero-point energy (VZPE).