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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

M06-2X/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5148.0769635     -5148.4712987     0.3943352     0.0000000 5148.4712987
cm-1   188.3     165.0     23.2      
eV -140086.298 0.023 -140086.275 -140097.029 0.020 -140097.008 10.730 0.003 10.733 0.000 140097.029
A scaling factor of 0.9557 was used for the vibrational zero-point energy (VZPE).