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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

PBE1PBE/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.2619771     -5147.6517586     0.3897816     0.0000000 5147.6517586
cm-1   179.8     157.7     22.1      
eV -140064.121 0.022 -140064.099 -140074.728 0.020 -140074.708 10.606 0.003 10.609 0.000 140074.728
A scaling factor of 0.9616 was used for the vibrational zero-point energy (VZPE).