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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

HSEh1PBE/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 -5147.2096811     -5147.5950207     0.3853396     0.0000000 5147.5950207
cm-1   192.1     168.0     24.1      
eV -140062.698 0.024 -140062.675 -140073.184 0.021 -140073.163 10.486 0.003 10.489 0.000 140073.184
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).