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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B2PLYP=FULL/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.2647153     -5147.6502617     0.3855464     0.0000000 5147.6502617
cm-1   184.0     164.6     19.4      
eV -140064.196 0.023 -140064.173 -140074.687 0.020 -140074.667 10.491 0.002 10.494 0.000 140074.687
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).