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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

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 -74.9889276     -75.4026593     0.4137317     0.0000000 75.4026593
cm-1   1556.5     1825.9     -269.4      
eV -2040.552 0.193 -2040.360 -2051.811 0.226 -2051.584 11.258 -0.033 11.225 0.000 2051.811
A scaling factor of 0.9044 was used for the vibrational zero-point energy (VZPE).