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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

PBEPBE/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5090.8213350     -5091.1190147     0.2976797     0.0000000 5091.1190147
cm-1   174.6     169.0     5.5      
eV -138528.294 0.022 -138528.272 -138536.394 0.021 -138536.373 8.100 0.001 8.101 0.000 138536.394
A scaling factor of 0.9136 was used for the vibrational zero-point energy (VZPE).