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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

QCISD(T)=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 -831.1778239     -831.5635630     0.3857392     0.0000000 831.5635630
cm-1   183.9     162.4     21.4      
eV -22617.499 0.023 -22617.476 -22627.995 0.020 -22627.975 10.496 0.003 10.499 0.000 22627.995
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).