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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 Hydride)

2009091E

M06-2X/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -7.7846528     -8.0697960     0.2851431     0.0000000 8.0697960
cm-1   159.7     682.0     -522.3      
eV -211.831 0.020 -211.811 -219.590 0.085 -219.506 7.759 -0.065 7.694 0.000 219.590
A scaling factor of 0.9551 was used for the vibrational zero-point energy (VZPE).