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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP3=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 -831.1508553     -831.5382285     0.3873733     0.0000000 831.5382285
cm-1   188.0     166.9     21.2      
eV -22616.765 0.023 -22616.742 -22627.306 0.021 -22627.285 10.541 0.003 10.544 0.000 22627.306
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).