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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CID/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5119.8000287     -5120.1751551     0.3751264     0.0000000 5120.1751551
cm-1   137.6     129.3     8.3      
eV -139316.844 0.017 -139316.827 -139327.052 0.016 -139327.036 10.208 0.001 10.209 0.000 139327.052
A scaling factor of 0.9316 was used for the vibrational zero-point energy (VZPE).