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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

M06-2X/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 -5147.9357415     -5148.3357068     0.3999653     0.0000000 5148.3357068
cm-1   191.0     167.5     23.4      
eV -140082.456 0.024 -140082.432 -140093.339 0.021 -140093.318 10.884 0.003 10.887 0.000 140093.339
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).