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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 OClO- (Chlorine dioxide anion)

2009091E

mPW1PW91/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -610.0373492     -610.4242738     0.3869245     0.0000000 610.4242738
cm-1   1472.9     1257.0     216.0      
eV -16599.960 0.183 -16599.778 -16610.489 0.156 -16610.333 10.529 0.027 10.556 0.000 16610.489
A scaling factor of 0.9547 was used for the vibrational zero-point energy (VZPE).