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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 fluoride)

2009091E

LSDA/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -106.4667316     -106.9140953     0.4473637     0.0000000 106.9140953
cm-1   165.8     480.4     -314.6      
eV -2897.107 0.021 -2897.087 -2909.280 0.060 -2909.221 12.173 -0.039 12.134 0.000 2909.280
A scaling factor of 0.9877 was used for the vibrational zero-point energy (VZPE).