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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B3PW91/cc-pVTZ-PP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -833.5683911     -833.9534648     0.3850737     0.0000000 833.9534648
cm-1   188.1     165.0     23.1      
eV -22682.549 0.023 -22682.526 -22693.028 0.020 -22693.007 10.478 0.003 10.481 0.000 22693.028
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).