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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B3LYP/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5091.6643710     -5091.9731248     0.3087539     0.0000000 5091.9731248
cm-1   174.7     168.6     6.1      
eV -138551.234 0.022 -138551.212 -138559.635 0.021 -138559.614 8.402 0.001 8.402 0.000 138559.635
A scaling factor of 0.8924 was used for the vibrational zero-point energy (VZPE).