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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CCSD(T)/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 -831.1019862     -831.4883856     0.3863994     0.0000000 831.4883856
cm-1   182.8     161.1     21.7      
eV -22615.435 0.023 -22615.413 -22625.950 0.020 -22625.930 10.514 0.003 10.517 0.000 22625.950
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).