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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 NeH (neon hydrogen)

2009091E

HF/aug-cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -128.6250952     -129.0437052     0.4186100     0.0000000 129.0437052
cm-1   1385.9     3.4     1382.5      
eV -3500.067 0.172 -3499.895 -3511.458 0.000 -3511.457 11.391 0.171 11.562 0.000 3511.458
A scaling factor of 0.9085 was used for the vibrational zero-point energy (VZPE).