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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/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -460.1548022     -460.6234503     0.4686481     0.0000000 460.6234503
cm-1   1182.0     1330.2     -148.2      
eV -12521.449 0.147 -12521.302 -12534.202 0.165 -12534.037 12.753 -0.018 12.734 0.000 12534.202
A scaling factor of 0.9566 was used for the vibrational zero-point energy (VZPE).