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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CID/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.5888717     -5144.9710183     0.3821466     0.0000000 5144.9710183
cm-1   176.5     153.5     22.9      
eV -139991.383 0.022 -139991.361 -140001.781 0.019 -140001.762 10.399 0.003 10.402 0.000 140001.781
A scaling factor of 0.9291 was used for the vibrational zero-point energy (VZPE).