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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 (hypochlorous acid)

2009091E

CID/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -532.0117583     -532.4202846     0.4085263     0.0000000 532.4202846
cm-1   2269.8     2529.5     -259.6      
eV -14476.776 0.281 -14476.495 -14487.893 0.314 -14487.579 11.117 -0.032 11.084 0.000 14487.893
A scaling factor of 0.9316 was used for the vibrational zero-point energy (VZPE).