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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP4/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 -5144.6832214     -5145.0693698     0.3861484     0.0000000 5145.0693698
cm-1   165.8     149.4     16.4      
eV -139993.950 0.021 -139993.929 -140004.458 0.019 -140004.439 10.508 0.002 10.510 0.000 140004.458
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).