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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B97D3/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5094.3247083     -5094.6273445     0.3026362     0.0000000 5094.6273445
cm-1   181.6     175.0     6.7      
eV -138623.625 0.023 -138623.603 -138631.860 0.022 -138631.839 8.235 0.001 8.236 0.000 138631.860
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).