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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

PBE1PBE/cc-pVTZ-PP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -833.2590828     -833.6430758     0.3839930     0.0000000 833.6430758
cm-1   192.9     168.7     24.3      
eV -22674.133 0.024 -22674.109 -22684.582 0.021 -22684.561 10.449 0.003 10.452 0.000 22684.582
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).