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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

mPW1PW91/daug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5148.3889387     -5148.7756275     0.3866888     0.0000000 5148.7756275
cm-1   191.6     168.0     23.6      
eV -140094.788 0.024 -140094.764 -140105.310 0.021 -140105.289 10.522 0.003 10.525 0.000 140105.310
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).