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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 OH (Hydroxyl radical)

2009091E

QCISD/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.1322642     -75.5864933     0.4542291     0.0000000 75.5864933
cm-1   1517.9     1808.3     -290.4      
eV -2044.453 0.188 -2044.265 -2056.813 0.224 -2056.589 12.360 -0.036 12.324 0.000 2056.813
A scaling factor of 0.9541 was used for the vibrational zero-point energy (VZPE).
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