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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP3=FULL/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5139.6766298     -5140.0587961     0.3821663     0.0000000 5140.0587961
cm-1   172.4     156.1     16.2      
eV -139857.714 0.021 -139857.692 -139868.113 0.019 -139868.094 10.399 0.002 10.401 0.000 139868.113
A scaling factor of 0.9383 was used for the vibrational zero-point energy (VZPE).