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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

B2PLYP/daug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -106.9545568     -107.3597847     0.4052279     0.0000000 107.3597847
cm-1   151.0     440.6     -289.7      
eV -2910.382 0.019 -2910.363 -2921.408 0.055 -2921.354 11.027 -0.036 10.991 0.000 2921.408
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).