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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

PBEPBEultrafine/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 -5147.0982712     -5147.4792153     0.3809441     0.0000000 5147.4792153
cm-1   172.4     153.8     18.6      
eV -140059.667 0.021 -140059.645 -140070.033 0.019 -140070.014 10.366 0.002 10.368 0.000 140070.033
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).