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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP4/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.8966521     -5145.2769914     0.3803393     0.0000000 5145.2769914
cm-1   164.9     149.9     15.0      
eV -139999.758 0.020 -139999.737 -140010.107 0.019 -140010.089 10.350 0.002 10.351 0.000 140010.107
A scaling factor of 0.9629 was used for the vibrational zero-point energy (VZPE).