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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Ionization Energy for for Br2- (bromine diatomic anion)

2009091E

wB97X-D/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.9448774     -5148.3353905     0.3905131     0.0000000 5148.3353905
cm-1   185.4     160.3     25.1      
eV -140082.704 0.023 -140082.681 -140093.331 0.020 -140093.311 10.626 0.003 10.630 0.000 140093.331
A scaling factor of 0.9565 was used for the vibrational zero-point energy (VZPE).