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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP2/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.6775147     -5145.0642050     0.3866902     0.0000000 5145.0642050
cm-1   177.7     161.6     16.0      
eV -139993.795 0.022 -139993.773 -140004.317 0.020 -140004.297 10.522 0.002 10.524 0.000 140004.317
A scaling factor of 0.9434 was used for the vibrational zero-point energy (VZPE).