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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 (Chlorine diatomic)

2009091E

wB97X-D/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -919.9371612     -920.3664396     0.4292784     0.0000000 920.3664396
cm-1   310.6     268.2     42.5      
eV -25032.763 0.039 -25032.725 -25044.444 0.033 -25044.411 11.681 0.005 11.687 0.000 25044.444
A scaling factor of 0.9565 was used for the vibrational zero-point energy (VZPE).