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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP4=FULL/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 -831.1813654     -831.5669367     0.3855713     0.0000000 831.5669367
cm-1   181.7     164.0     17.7      
eV -22617.595 0.023 -22617.573 -22628.087 0.020 -22628.067 10.492 0.002 10.494 0.000 22628.087
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).