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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

BLYP/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5123.1969769     -5123.5659142     0.3689374     0.0000000 5123.5659142
cm-1   142.8     136.2     6.6      
eV -139409.280 0.018 -139409.262 -139419.319 0.017 -139419.302 10.039 0.001 10.040 0.000 139419.319
A scaling factor of 0.9945 was used for the vibrational zero-point energy (VZPE).