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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

mPW1PW91/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5148.2348440     -5148.6259589     0.3911149     0.0000000 5148.6259589
cm-1   178.4     156.5     21.9      
eV -140090.595 0.022 -140090.572 -140101.237 0.019 -140101.218 10.643 0.003 10.645 0.000 140101.237
A scaling factor of 0.9583 was used for the vibrational zero-point energy (VZPE).