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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B2PLYP/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5091.0506714     -5091.3521233     0.3014519     0.0000000 5091.3521233
cm-1   193.9     194.1     -0.2      
eV -138534.534 0.024 -138534.510 -138542.737 0.024 -138542.713 8.203 -0.000 8.203 0.000 138542.737
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).