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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

MP2/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -459.7891659     -460.2518228     0.4626570     0.0000000 460.2518228
cm-1   1299.1     1449.6     -150.5      
eV -12511.499 0.161 -12511.338 -12524.089 0.180 -12523.909 12.590 -0.019 12.571 0.000 12524.089
A scaling factor of 0.959 was used for the vibrational zero-point energy (VZPE).
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