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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CCSD/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5139.6511389     -5140.0366281     0.3854892     0.0000000 5140.0366281
cm-1   173.7     151.4     22.3      
eV -139857.020 0.022 -139856.999 -139867.510 0.019 -139867.491 10.490 0.003 10.492 0.000 139867.510
A scaling factor of 0.9338 was used for the vibrational zero-point energy (VZPE).