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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

PBE1PBE/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5142.0539216     -5142.4579400     0.4040184     0.0000000 5142.4579400
cm-1   148.9     141.2     7.6      
eV -139922.403 0.018 -139922.385 -139933.397 0.018 -139933.379 10.994 0.001 10.995 0.000 139933.397
A scaling factor of 0.9559 was used for the vibrational zero-point energy (VZPE).