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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

TPSSh/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.8419058     -5148.2251694     0.3832636     0.0000000 5148.2251694
cm-1   179.1     156.7     22.4      
eV -140079.902 0.022 -140079.880 -140090.331 0.019 -140090.312 10.429 0.003 10.432 0.000 140090.331
A scaling factor of 0.9683 was used for the vibrational zero-point energy (VZPE).