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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

wB97X-D/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 -460.3615199     -460.8301098     0.4685899     0.0000000 460.8301098
cm-1   1321.8     1491.8     -170.0      
eV -12527.074 0.164 -12526.910 -12539.825 0.185 -12539.640 12.751 -0.021 12.730 0.000 12539.825
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).