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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 LiBr- (lithium bromide anion)

2009091E

wB97X-D/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2579.0011485     -2579.3352565     0.3341080     0.0000000 2579.3352565
cm-1   136.9     267.2     -130.3      
eV -70178.190 0.017 -70178.173 -70187.282 0.033 -70187.249 9.092 -0.016 9.075 0.000 70187.282
A scaling factor of 0.9485 was used for the vibrational zero-point energy (VZPE).