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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 LiF (lithium fluoride)

2009091E

BLYP/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -106.4267959     -106.8087509     0.3819550     0.0000000 106.8087509
cm-1   192.7     493.8     -301.1      
eV -2896.020 0.024 -2895.997 -2906.414 0.061 -2906.353 10.394 -0.037 10.356 0.000 2906.414
A scaling factor of 0.9935 was used for the vibrational zero-point energy (VZPE).