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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

B97D3/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2580.2813324     -2580.6137815     0.3324492     0.0000000 2580.6137815
cm-1   147.5     277.9     -130.4      
eV -70213.026 0.018 -70213.008 -70222.072 0.034 -70222.038 9.046 -0.016 9.030 0.000 70222.072
A scaling factor of 0.9804 was used for the vibrational zero-point energy (VZPE).