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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 (Dioxymethyl radical)

2009091E

HF/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -188.3182065     -188.6075694     0.2893629     0.0000000 188.6075694
cm-1   6784.4     6537.6     246.8      
eV -5124.399 0.841 -5123.558 -5132.273 0.811 -5131.462 7.874 0.031 7.905 0.000 5132.273
A scaling factor of 0.9044 was used for the vibrational zero-point energy (VZPE).