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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP2=FULL/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5145.0048514     -5145.3869236     0.3820722     0.0000000 5145.3869236
cm-1   170.8     157.7     13.1      
eV -140002.702 0.021 -140002.681 -140013.099 0.020 -140013.079 10.397 0.002 10.398 0.000 140013.099
A scaling factor of 0.9527 was used for the vibrational zero-point energy (VZPE).