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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

mPW1PW91/daug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5148.2357074     -5148.6266004     0.3908930     0.0000000 5148.6266004
cm-1   185.9     163.2     22.7      
eV -140090.618 0.023 -140090.595 -140101.255 0.020 -140101.235 10.637 0.003 10.640 0.000 140101.255
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).