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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP3=FULL/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.9855894     -5145.3680867     0.3824973     0.0000000 5145.3680867
cm-1   167.2     149.9     17.3      
eV -140002.178 0.021 -140002.157 -140012.586 0.019 -140012.568 10.408 0.002 10.410 0.000 140012.586
A scaling factor of 0.9337 was used for the vibrational zero-point energy (VZPE).