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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 (Sodium diatomic)

2009091E

HF/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -323.5359676     -323.6817156     0.1457480     0.0000000 323.6817156
cm-1   54.6     71.1     -16.4      
eV -8803.861 0.007 -8803.855 -8807.827 0.009 -8807.819 3.966 -0.002 3.964 0.000 8807.827
A scaling factor of 0.9026 was used for the vibrational zero-point energy (VZPE).