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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CCSD(T)/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 -5139.6589850     -5140.0423473     0.3833623     0.0000000 5140.0423473
cm-1   171.6     151.6     20.0      
eV -139857.234 0.021 -139857.212 -139867.665 0.019 -139867.647 10.432 0.002 10.434 0.000 139867.665
A scaling factor of 0.9596 was used for the vibrational zero-point energy (VZPE).