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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

HF/CEP-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -25.8485112     -26.2462315     0.3977203     0.0000000 26.2462315
cm-1   164.7     141.5     23.3      
eV -703.374 0.020 -703.353 -714.196 0.018 -714.179 10.823 0.003 10.825 0.000 714.196
A scaling factor of 0.9014 was used for the vibrational zero-point energy (VZPE).