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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

QCISD/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.8806150     -5145.2639020     0.3832870     0.0000000 5145.2639020
cm-1   173.6     151.6     22.0      
eV -139999.321 0.022 -139999.300 -140009.751 0.019 -140009.732 10.430 0.003 10.432 0.000 140009.751
A scaling factor of 0.9553 was used for the vibrational zero-point energy (VZPE).