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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

TPSSh/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5142.7632968     -5143.1460953     0.3827985     0.0000000 5143.1460953
cm-1   180.6     160.1     20.5      
eV -139941.706 0.022 -139941.684 -139952.123 0.020 -139952.103 10.416 0.003 10.419 0.000 139952.123
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).