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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP4/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5145.0151373     -5145.4013776     0.3862403     0.0000000 5145.4013776
cm-1   180.9     161.8     19.1      
eV -140002.982 0.022 -140002.959 -140013.492 0.020 -140013.472 10.510 0.002 10.513 0.000 140013.492
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).