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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

TPSSh/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 -833.1538495     -833.5354966     0.3816471     0.0000000 833.5354966
cm-1   184.5     162.7     21.9      
eV -22671.269 0.023 -22671.246 -22681.654 0.020 -22681.634 10.385 0.003 10.388 0.000 22681.654
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).