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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

QCISD/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.9930802     -5145.3810845     0.3880043     0.0000000 5145.3810845
cm-1   182.4     158.7     23.7      
eV -140002.382 0.023 -140002.359 -140012.940 0.020 -140012.920 10.558 0.003 10.561 0.000 140012.940
A scaling factor of 0.9555 was used for the vibrational zero-point energy (VZPE).