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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

HF/SDD

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -25.8390876     -26.2384500     0.3993623     0.0000000 26.2384500
cm-1   163.0     140.5     22.6      
eV -703.117 0.020 -703.097 -713.985 0.017 -713.967 10.867 0.003 10.870 0.000 713.985
A scaling factor of 0.9004 was used for the vibrational zero-point energy (VZPE).