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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

wB97X-D/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5142.7575829     -5143.1659415     0.4083586     0.0000000 5143.1659415
cm-1   160.7     149.5     11.3      
eV -139941.551 0.020 -139941.531 -139952.663 0.019 -139952.644 11.112 0.001 11.113 0.000 139952.663
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).