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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP2/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.8726951     -5145.2555303     0.3828351     0.0000000 5145.2555303
cm-1   169.3     156.1     13.3      
eV -139999.106 0.021 -139999.085 -140009.523 0.019 -140009.504 10.417 0.002 10.419 0.000 140009.523
A scaling factor of 0.9479 was used for the vibrational zero-point energy (VZPE).