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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 (Lithium Bromide)

2009091E

B97D3/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2582.7134550     -2583.0493653     0.3359103     0.0000000 2583.0493653
cm-1   136.1     264.2     -128.1      
eV -70279.207 0.017 -70279.190 -70288.348 0.033 -70288.315 9.141 -0.016 9.125 0.000 70288.348
A scaling factor of 0.9857 was used for the vibrational zero-point energy (VZPE).