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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

QCISD/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.9924740     -5145.3801711     0.3876971     0.0000000 5145.3801711
cm-1   191.1     164.9     26.3      
eV -140002.365 0.024 -140002.341 -140012.915 0.020 -140012.894 10.550 0.003 10.553 0.000 140012.915
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).