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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CCD/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.9878442     -5145.3773257     0.3894815     0.0000000 5145.3773257
cm-1   179.9     156.2     23.7      
eV -140002.239 0.022 -140002.217 -140012.838 0.019 -140012.818 10.598 0.003 10.601 0.000 140012.838
A scaling factor of 0.9337 was used for the vibrational zero-point energy (VZPE).