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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

mPW1PW91/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -535.6065392     -536.0074470     0.4009078     0.0000000 536.0074470
cm-1   2886.4     2954.1     -67.7      
eV -14574.595 0.358 -14574.237 -14585.504 0.366 -14585.138 10.909 -0.008 10.901 0.000 14585.504
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).