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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 HCl (Hydrogen chloride)

2009091E

HSEh1PBE/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -460.2117237     -460.6771906     0.4654670     0.0000000 460.6771906
cm-1   1274.9     1428.2     -153.3      
eV -12522.998 0.158 -12522.840 -12535.664 0.177 -12535.487 12.666 -0.019 12.647 0.000 12535.664
A scaling factor of 0.9601 was used for the vibrational zero-point energy (VZPE).