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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

HF/cc-pVTZ-PP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -830.6352921     -831.0062556     0.3709635     0.0000000 831.0062556
cm-1   211.8     177.8     34.0      
eV -22602.736 0.026 -22602.710 -22612.830 0.022 -22612.808 10.094 0.004 10.099 0.000 22612.830
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).