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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

B3PW91/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -107.0167471     -107.4210432     0.4042961     0.0000000 107.4210432
cm-1   131.8     435.1     -303.3      
eV -2912.074 0.016 -2912.057 -2923.075 0.054 -2923.021 11.001 -0.038 10.964 0.000 2923.075
A scaling factor of 0.9616 was used for the vibrational zero-point energy (VZPE).