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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 cation)

2009091E

HSEh1PBE/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -106.9473992     -107.3430237     0.3956245     0.0000000 107.3430237
cm-1   146.8     461.6     -314.8      
eV -2910.187 0.018 -2910.169 -2920.952 0.057 -2920.895 10.765 -0.039 10.726 0.000 2920.952
A scaling factor of 0.9604 was used for the vibrational zero-point energy (VZPE).